Computational Calculation of Equilibrium
Constants: Addition to Carbonyl Compounds
Supporting Information
1.
2.
3.
4.
5.
6.
Free Energies ...............................................................................................................................3
Khyd Values...................................................................................................................................6
Khem Values ..................................................................................................................................9
Vibrational Analysis ..................................................................................................................11
Cartesian Coordinates of the Compounds in Aqueous Solution ...............................................14
Cartesian Coordinates of the Compounds in Alcoholic Solution..............................................91
6.1.
In Methanol........................................................................................................................92
6.2.
In Ethanol.........................................................................................................................115
-2-
1. Free Energies
-3-
TABLE 1. Free Energies in Aqueous Solution
G (hartree)
B3LYPa
Carbonyl Compounds
MP2 b
CBS-Q
B3LYPa
Hydrates
MP2b
CBS-Q
Aldehydes
CH2O
CH3CHO
CH2ClCHO
CCl3CHO
CH3CH2CHO
CH3CH2CH2CHO
(CH3)2CHCHO
CH3CH2CHClCHO
CH3CH2CHBrCHO
CH3CH2CBr2CHO
(CH3)2CClCHO
(CH3)3CCHO
PhCHO
-114.512742
-153.82348
-613.424138
-1532.61014
-193.114427
-232.406061
-232.40649
-692.011448
-2803.54312
-5374.676
-692.011532
-271.697428
-345.532807
-114.193036
-153.365553
-612.396388
-1530.44618
-192.521531
-231.678518
-231.680825
-690.715155
-2801.12782
-5370.57348
-690.719453
-270.841886
-344.489355
-114.369893
-153.613535
-612.770928
-1531.08461
-192.84066
-232.069522
-232.07118
-691.235485
-2804.35996
-5376.64078
-691.238854
-271.303158
-345.021316
-190.957372
-230.2573
-689.862547
-1609.05175
-269.547924
-308.83941
-308.839203
-768.447409
-2879.979
-5451.11294
-768.447981
-348.127406
-421.959436
-190.436003
-229.602197
-688.636271
-1606.69273
-268.758354
-307.915301
-307.917216
-766.956366
-2877.36691
-5446.81166
-766.960852
-347.077275
-420.72016
-190.736878
-229.973773
-689.136482
-1607.45532
-269.201706
-308.430838
-308.432063
-767.600809
-2880.72217
-5453.00238
-767.606067
-347.665057
-421.37702
Ketones
CH3COCH3
CH2FCOCH3
CF3COCH3
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
Cyclobutanone
CH3COCOCH3
CH3COCOOCH3
-193.127379
-292.369406
-490.87835
-652.727418
-1112.3242
-1112.32359
-231.19394
-306.445813
-381.673938
-192.533993
-291.556761
-489.63352
-651.56164
-1110.58922
-1110.59085
-230.486788
-305.557929
-380.603612
-192.854385
-292.013324
-490.3673
-652.011378
-1111.17197
-1111.17134
-230.859623
-306.037626
-381.19209
-269.552
-368.799948
-567.316552
-729.157314
-1188.75968
-1188.75636
-307.619955
-382.875609
-458.103039
-268.764791
-367.794221
-565.877903
-727.799678
-1186.8324
-1186.83187
-306.719366
-381.793316
-456.837665
-269.206905
-368.370655
-566.734273
-728.371643
-1187.53375
-1187.53076
-307.216847
-382.395687
-457.5513
-229.05445
-268.358159
-727.957126
-1187.55088
-466.848626
-1647.13592
-566.103882
-307.648964
-360.602206
-382.847222
-346.938748
-460.06228
-228.415361
-267.583469
-726.610893
-1185.63699
-465.637605
-1644.65783
-564.676908
-306.739158
-359.592149
-381.754028
-345.897076
-458.703573
-228.771523
-268.010619
-727.167367
-1186.32344
-466.340305
-1645.47582
-565.519601
-307.238994
-360.134641
-382.361988
-346.468151
-459.418207
-305.471429
-344.765718
-804.369293
-1263.96745
-543.268873
-1723.55544
-642.52619
-384.057544
-437.015843
-459.259178
-423.344807
-536.464551
-304.633239
-343.796044
-802.829579
-1261.86175
-541.863348
-1720.87802
-640.905148
-382.953969
-435.811205
-457.971675
-422.110261
-534.912037
-305.116057
-344.348666
-803.511924
-1262.67282
-542.691416
-1721.824
-641.873057
-383.577865
-436.480172
-458.704335
-422.808563
-535.755896
-591.313784
-630.618275
-928.365463
-590.165764
-629.33506
-926.430568
-590.601692
-629.844485
-927.354038
-667.737036
-707.029491
-1004.78844
-666.392267
-705.551495
-1002.66892
-666.953061
-706.186447
-1003.70673
-248.472756
-287.769035
-585.520463
-247.727198
-286.886948
-583.987772
-248.130576
-287.363383
-583.987772
-324.872993
-364.162399
-661.924849
-323.933301
-363.091788
-660.201585
-324.461004
-363.6909
-660.201585
Esters
HCOOCH3
CH3COOCH3
CH2ClCOOCH3
CHCl2COOCH3
CHF2COOCH3
CCl3COOCH3
CF3COOCH3
CH3CH2COOCH3
NCCH2COOCH3
CH3OCH2COOCH3
(CH3)2CHCOOCH3
PhCOOCH3
Tioesters
HCOSC2H5
CH3COSC2H5
CF3COSC2H5
Amides
HCON(CH3)2
CH3CON(CH3)2
CF3CON(CH3)2
a DFT-B3LYP 6-31++G(d,p)
b MP2 6-31++G(d,p)
-4-
TABLE 2. Free Energies in Alcoholic Solution
G (hartree)
Carbonyl compound
Hemiacetal
DFT-B3LYP
MP2
DFT-B3LYP
MP2
6-31++G(d,p)
6-31++G(d,p)
6-31++G(d,p)
6-31++G(d,p)
In methanol
Aldehydes
CH2O
CH3CHO
CH3CH2CHO
CH3CH2CH2CHO
CH3CH=CHCHO
(CH3)2CHCHO
(CH3)3CCHO
Ketones
CH3COCH3
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
Cyclobutanone
In ethanol
Aldehydes
CH2O
CH3CHO
CH3CH2CHO
CH3CH2CH2CHO
(CH3)2CHCHO
(CH3)3CCHO
Ketones
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
-114.512524
-153.823193
-193.11492
-232.405742
-231.20684
-232.4061
-271.697111
-114.192827
-153.365242
-192.521971
-231.678221
-230.495825
-231.680522
-270.841616
-230.225577
-269.525234
-308.816077
-348.108002
-346.899101
-348.106762
-387.395491
-229.565593
-268.732125
-307.888776
-347.045714
-345.85556
-347.047945
-386.208142
-193.127169
-652.728177
-1112.324
-1112.32418
-231.194587
-192.531264
-651.56329
-1110.59165
-1110.593
-230.487246
-308.815851
-768.420676
-1228.01902
-1228.01826
-346.885575
-307.88754
-766.926782
-1225.95749
-1225.95758
-345.848197
-114.512402
-153.82298
-193.113935
-232.40555
-232.40592
-271.696949
-114.192714
-153.365106
-192.521084
-231.678104
-231.680386
-270.841476
-269.522651
-308.822373
-348.112823
-387.40416
-387.40323
-426.691534
-268.728
-307.894005
-347.050739
-386.207924
-386.210501
-425.369933
-652.727827
-1112.327
-1112.3228
-651.563028
-1110.59125
-1110.59009
-807.716907
-1267.31957
-1267.31268
-806.088609
-1265.12024
-1265.1165
-5-
2.Khyd Values
-6-
TABLE 3. Calculated Absolute Khyd Values
Log (Khyd)
DFT-B3LYP
6-31++G(d,p)
MP2
6-31++G(d,p)
CBS-Q
Aldehydes
CH2O
CH3CHO
CH2ClCHO
CCl3CHO
CH3CH2CHO
CH3CH2CH2CHO
(CH3)2CHCHO
CH3CH2CHClCHO
CH3CH2CHBrCHO
CH3CH2CBr2CHO
(CH3)2CClCHO
(CH3)3CCHO
PhCHO
-0.96
-5.93
-3.82
-2.34
-6.08
-6.15
-6.44
-4.95
-4.98
-4.49
-4.72
-7.70
-9.24
-1.48
-4.39
-2.90
0.17
-4.31
-4.33
-4.51
-2.29
-3.26
-0.32
-3.43
-0.98
1.39
-3.06
-2.93
-3.13
-1.09
-3.12
-2.20
-4.97
-7.08
-2.19
-2.66
-5.51
Ketones
CH3COCH3
CH2FCOCH3
CF3COCH3
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
Cyclobutanone
CH3COCOCH3
CH3COCOOCH3
-10.16
-7.44
-3.91
-7.74
-5.17
-6.41
-9.52
-7.78
-8.10
-7.08
-4.01
-0.83
-3.75
-1.38
-2.37
-6.26
-4.97
-5.58
-6.98
-4.77
-0.33
-3.42
-2.72
-3.80
-4.82
-4.40
-3.90
-13.68
-18.01
-15.89
-13.87
-12.18
-12.51
-11.23
-17.54
-15.22
-15.99
-18.70
-20.45
-13.02
-15.46
-12.65
-9.86
-9.40
-11.96
-8.26
-14.43
-12.48
-13.13
-15.19
-17.35
-10.65
-13.64
-10.64
-8.42
-7.63
-9.02
-6.55
-13.26
-10.19
-12.00
-12.55
-13.02
-10.79
-16.33
-10.92
-9.05
-13.69
-9.30
-7.51
-11.84
-7.02
-21.38
-24.54
-19.47
-18.44
-19.02
-14.89
-17.14
-18.48
-13.80
Esters
HCOOCH3
CH3COOCH3
CH2ClCOOCH3
CHCl2COOCH3
CHF2COOCH3
CCl3COOCH3
CF3COOCH3
CH3CH2COOCH3
NCCH2COOCH3
CH3OCH2COOCH3
(CH3)2CHCOOCH3
PhCOOCH3
Tioesters
HCOSC2H5
CH3COSC2H5
CF3COSC2H5
Amides
HCON(CH3)2
CH3CON(CH3)2
CF3CON(CH3)2
-7-
TABLE 4. Calculated Relative Khyd Values Using a Common Reference
Log (Khyd)
DFT-B3LYP
6-31++G(d,p)
MP2
6-31++G(d,p)
CBS-Q
Aldehydes
CH2O
CH3CHO
CH2ClCHO
CCl3CHO
CH3CH2CHO
CH3CH2CH2CHO
(CH3)2CHCHO
CH3CH2CHClCHO
CH3CH2CHBrCHO
CH3CH2CBr2CHO
(CH3)2CClCHO
(CH3)3CCHO
PhCHO
5.00
0.03
2.14
3.62
-0.12
-0.19
-0.48
1.02
0.98
1.47
1.24
-1.74
-3.28
2.94
0.03
1.52
4.59
0.11
0.09
-0.09
2.13
1.16
0.74
2.22
-0.55
-2.66
3.13
0.03
2.48
4.85
0.40
0.53
0.33
2.37
0.34
0.65
1.27
0.79
-2.05
Ketones
CH3COCH3
CH2FCOCH3
CF3COCH3
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
Cyclobutanone
CH3COCOCH3
CH3COCOOCH3
-4.20
-1.48
2.05
-1.78
0.79
-0.45
-3.56
-1.82
-2.14
-2.66
0.41
3.59
0.67
3.04
2.05
-1.84
-0.55
-1.16
-3.52
-1.31
3.13
0.04
0.74
-0.34
-1.36
-0.94
-0.44
-7.72
-12.05
-9.93
-7.91
-6.21
-6.55
-5.27
-11.58
-9.26
-10.03
-12.74
-14.49
-8.60
-11.04
-8.23
-5.44
-4.99
-7.54
-3.84
-10.02
-8.06
-8.71
-10.77
-12.94
-7.19
-10.18
-7.18
-4.96
-4.17
-5.56
-3.09
-9.80
-6.73
-8.54
-9.09
-9.56
-4.83
-10.37
-4.96
-4.64
-9.27
-4.88
-4.05
-8.38
-3.56
-15.42
-18.58
-13.51
-14.02
-14.60
-10.47
-13.68
-15.02
-10.34
Esters
HCOOCH3
CH3COOCH3
CH2ClCOOCH3
CHCl2COOCH3
CHF2COOCH3
CCl3COOCH3
CF3COOCH3
CH3CH2COOCH3
NCCH2COOCH3
CH3OCH2COOCH3
(CH3)2CHCOOCH3
PhCOOCH3
Tioesters
HCOSC2H5
CH3COSC2H5
CF3COSC2H5
Amides
HCON(CH3)2
CH3CON(CH3)2
CF3CON(CH3)2
-8-
3.Khem Values
-9-
TABLE 5. Calculated Khem Values Using a Common Reference
DFT-B3LYP
6-31++G(d,p)
MP2
6-31++G(d,p)
1.26
-3.24
1.36
6.32
0.85
0.62
-0.43
1.26
-2.03
1.54
3.96
1.22
1.50
1.09
-3.14
-1.98
-2.41
-4.89
-3.83
-0.30
0.77
-0.10
-3.63
-1.47
0.93
0.57
5.92
0.70
-0.03
-1.28
0.93
1.35
3.87
1.28
1.49
0.73
-3.82
-2.21
-3.45
-0.60
0.97
-0.21
In methanol
Aldehydes
CH2O
CH3CHO
CH3CH2CHO
CH3CH2CH2CHO
CH3CH=CHCHO
(CH3)2CHCHO
(CH3)3CCHO
Ketones
CH3COCH3
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
Cyclobutanone
In ethanol
Aldehydes
CH2O
CH3CHO
CH3CH2CHO
CH3CH2CH2CHO
(CH3)2CHCHO
(CH3)3CCHO
Ketones
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
- 10 -
4. Vibrational Analysis
- 11 -
TABLE 6. Number of Imaginary Frequencies in Aqueous Solution
Carbonyl compound
a
b
DFT-B3LYP
MP2
CBS-Q
Aldehydes
27,28
CH2O
0
28,29
0
CH3CHO
28
CH2ClCHO
0
28,30
CCl3CHO
0
27,28
0
CH3CH2CHO
28,31
CH3CH2CH2CHO
0
27,28
0
(CH3)2CHCHO
32
CH3CH2CHClCHO
0
32
CH3CH2CHBrCHO
0
32
0
CH3CH2CBr2CHO
32
(CH3)2CClCHO
0
27,28
0
(CH3)3CCHO
33
PhCHO
0
Ketones
7,28
CH3COCH3
0
31
CH2FCOCH3
0
34
0
CF3COCH3
31
CH2ClCOCH3
0
16
0
CH2ClCOCH2Cl
16
CHCl2COCH3
0
35
Cyclobutanone
0
32
0
CH3COCOCH3
31
CH3COCOOCH3
0
Esters
36
HCOOCH3
0
36
CH3COOCH3
0
36
0
CH2ClCOOCH3
36
CHCl2COOCH3
0
36
0
CHF2COOCH3
36
CCl3COOCH3
0
36
CF3COOCH3
0
36
0
CH3CH2COOCH3
36
NCCH2COOCH3
0
36
0
CH3OCH2COOCH3
36
(CH3)2CHCOOCH3
0
36
PhCOOCH3
0
Thioesters
37
HCOSC2H5
0
37
0
CH3COSC2H5
37
CF3COSC2H5
0
Amides
37
HCON(CH3)2
0
37
CH3CON(CH3)2
0
37
0
CF3CON(CH3)2
a DFT-B3LYP 6-31++G(d,p)
b MP2 6-31++G(d,p)
a
DFT-B3LYP
Hydrate
b
MP2
CBS-Q
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
- 12 -
TABLE 7. Number of Imaginary Frequencies in Alcoholic Solution
Carbonyl Compound
b
MP2
DFT
a
B3LYP
In methanol
Aldehydes
CH2O
CH3CHO
CH3CH2CHO
CH3CH2CH2CHO
CH3CH=CHCHO
(CH3)2CHCHO
(CH3)3CCHO
Ketones
CH3COCH3
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
Cyclobutanone
In ethanol
Aldehydes
CH2O
CH3CHO
CH3CH2CHO
CH3CH2CH2CHO
(CH3)2CHCHO
(CH3)3CCHO
Ketones
CH2ClCOCH3
CH2ClCOCH2Cl
CHCl2COCH3
Hemiacetal
b
MP2
DFT
a
B3LYP
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
a DFT-B3LYP 6-31++G(d,p)
b MP2 6-31++G(d,p)
- 13 -
5. Cartesian Coordinates of the Compounds
in Aqueous Solution
- 14 -
TABLE 8: Cartesian Coordinates H2CO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.000000
0.000000
-0.536119
O
0.000000
0.000000
0.680592
H
0.000000
0.943377
-1.114011
H
0.000000
-0.943377
-1.114011
- 15 -
TABLE 9: Cartesian Coordinates H2CO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.000081
0.527774
-0.000167
H
0.018750
1.152680
-0.899815
H
-0.019167
1.153475
0.898958
O
-1.173934
-0.251812
-0.106885
H
-1.328168
-0.722308
0.744113
O
1.174139
-0.251450
0.106960
H
1.327430
-0.724395
-0.742857
- 16 -
TABLE 10: Cartesian Coordinates CH3CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.224396
0.403070
-0.000051
O
-1.240219
-0.277360
0.000004
H
-0.304750
1.511754
0.000049
C
1.166657
-0.152708
-0.000069
H
1.162157
-1.244970
-0.001877
H
1.706326
0.226615
-0.877771
H
1.704452
0.223306
0.880289
- 17 -
TABLE 11: Cartesian Coordinates CH3CHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.045895
-0.000148
0.338801
H
0.164678
-0.000796
1.433674
O
0.648003
-1.174468
-0.191854
H
1.531002
-1.296168
0.223869
O
0.642961
1.177820
-0.190008
H
1.531904
1.293685
0.214678
C
-1.416269
-0.002329
-0.060542
H
-1.914486
-0.891958
0.334698
H
-1.916234
0.887889
0.331148
H
-1.502334
-0.004601
-1.152727
- 18 -
TABLE 12: Cartesian Coordinates CH2ClCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.034766
0.667762
0.132853
H
0.172617
1.370361
-0.691510
H
-0.004756
1.211551
1.084247
C
1.165410
-0.337419
0.184872
O
2.283156
-0.059380
-0.206140
H
0.930765
-1.329753
0.623093
Cl
-1.562643
-0.162304
-0.074886
- 19 -
TABLE 13: Cartesian Coordinates CH2ClCHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.286965
-0.715746
0.333910
H
0.322433
-1.742874
-0.028400
H
0.209023
-0.696481
1.422929
Cl
1.881145
0.043526
-0.099994
C
-0.885206
0.026463
-0.295342
H
-0.760942
0.111700
-1.385122
O
-2.017314
-0.770616
0.005163
H
-2.771291
-0.480011
-0.558208
O
-0.967689
1.309526
0.284027
H
-1.509212
1.892140
-0.296238
- 20 -
TABLE 14: Cartesian Coordinates CCl3CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.852204
0.000263
-1.292263
O
2.055454
0.000202
-1.242797
H
0.269860
0.000415
-2.235895
C
-0.053185
0.000052
-0.031782
Cl
-1.077754
-1.475813
-0.145782
Cl
-1.077416
1.476104
-0.145034
Cl
0.890017
-0.000522
1.474495
- 21 -
TABLE 15: Cartesian Coordinates CCl3CHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.181605
-0.025057
-0.664401
H
1.024294
0.029431
-1.753582
O
1.951882
1.057376
-0.217557
H
1.906994
1.792095
-0.874079
O
1.779070
-1.218559
-0.276455
H
2.583339
-1.362037
-0.830572
C
-0.242580
0.000022
-0.010527
Cl
-1.220659
-1.376621
-0.640251
Cl
-1.057959
1.541733
-0.465483
Cl
-0.132935
-0.107454
1.779845
- 22 -
TABLE 16: Cartesian Coordinates CH3CH2CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.038481
-0.028527
0.027816
O
0.057042
0.294318
1.203643
H
0.864791
-0.376832
-0.521543
C
-1.313021
0.001658
-0.767441
H
-2.114426
0.421860
-0.150496
C
-1.149278
0.765800
-2.094097
H
-2.069360
0.700959
-2.681858
H
-0.933898
1.824674
-1.917239
H
-0.335251
0.347652
-2.696310
H
-1.567302
-1.047710
-0.986520
- 23 -
TABLE 17: Cartesian Coordinates CH3CH2CHO +H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
2.038476
0.053620
0.134306
H
2.053625
1.088095
-0.221582
H
2.907653
-0.463547
-0.285349
H
2.155839
0.070403
1.224567
C
0.741907
-0.652426
-0.272747
H
0.641957
-0.672059
-1.366147
H
0.755898
-1.693922
0.068778
C
-0.510144
-0.000324
0.295689
H
-0.453653
0.078191
1.393422
O
-1.619823
-0.818345
-0.055709
H
-2.410094
-0.512833
0.443767
O
-0.631608
1.302812
-0.255665
H
-1.261209
1.824722
0.290048
- 24 -
TABLE 18: Cartesian Coordinates CH3CH2CH2CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.454264
0.243984
0.267986
O
-2.444673
-0.140025
-0.339327
H
-1.513035
1.168579
0.884263
C
-0.120722
-0.445288
0.253077
H
-0.170330
-1.320028
-0.405378
C
1.023266
0.507110
-0.154181
H
0.848776
0.863030
-1.177809
H
1.006236
1.392849
0.494618
H
0.063391
-0.799541
1.280701
C
2.396986
-0.166900
-0.069767
H
3.190608
0.526162
-0.368573
H
2.609805
-0.502451
0.951981
H
2.450337
-1.041839
-0.727875
- 25 -
TABLE 19: Cartesian Coordinates CH3CH2CH2CHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.004066
0.035890
-0.033094
H
0.090723
0.081187
1.059031
H
1.029795
0.032532
-0.428076
C
-0.695500
-1.268674
-0.432864
H
-1.721673
-1.285124
-0.039541
H
-0.768089
-1.331486
-1.525740
C
0.009905
-2.525548
0.055583
H
1.066695
-2.536207
-0.255667
O
-0.656080
-3.643807
-0.519123
H
-0.116917
-4.450338
-0.358378
O
-0.054767
-2.557168
1.474267
H
0.620383
-3.185899
1.813175
C
-0.734002
1.279242
-0.543659
H
-0.212367
2.197927
-0.253406
H
-0.814943
1.272480
-1.637443
H
-1.751017
1.330084
-0.136273
- 26 -
TABLE 20: Cartesian Coordinates (CH3)2CHCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.992196
-0.003910
0.364647
O
2.081404
-0.001245
-0.190801
H
0.941663
-0.009358
1.478047
C
-0.339197
-0.000097
-0.343727
H
-0.141710
0.000133
-1.424139
C
-1.115018
1.275620
0.043920
H
-2.092179
1.277664
-0.450009
H
-1.284861
1.322435
1.126156
H
-0.578589
2.180817
-0.259310
C
-1.122985
-1.271195
0.042494
H
-2.100116
-1.266780
-0.451492
H
-0.592224
-2.179475
-0.261531
H
-1.293194
-1.317981
1.124677
- 27 -
TABLE 21: Cartesian Coordinates (CH3)2CHCHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.006343
0.011402
-0.000169
H
0.008583
0.015428
1.102911
O
1.347954
0.014429
-0.469374
H
1.858294
0.684512
0.036959
O
-0.698519
1.152935
-0.469374
H
-0.398268
1.939895
0.036959
C
-0.691089
-1.242238
-0.536022
H
-0.651441
-1.170970
-1.634631
C
0.047768
-2.516355
-0.097806
H
-0.456176
-3.403574
-0.497110
H
1.083332
-2.522123
-0.447575
H
0.058647
-2.605459
0.996610
C
-2.163279
-1.286291
-0.097806
H
-2.714235
-0.409437
-0.447575
H
-2.651399
-2.182314
-0.497110
H
-2.244726
-1.324032
0.996610
- 28 -
TABLE 22: Cartesian Coordinates CH3CH2CHClCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.553087
-0.352249
0.317920
O
2.450674
-0.892987
-0.301549
H
1.696763
-0.008257
1.363993
C
0.170543
-0.137639
-0.267699
H
0.201519
-0.270666
-1.354697
C
-0.863733
-1.051324
0.394933
H
-0.496635
-2.077935
0.252305
H
-0.874915
-0.862532
1.475722
C
-2.274487
-0.928094
-0.188965
H
-2.942666
-1.646870
0.295473
H
-2.686114
0.073278
-0.032973
H
-2.275725
-1.135835
-1.264675
Cl
-0.220005
1.640503
0.008242
- 29 -
TABLE 23: Cartesian Coordinates CH3CH2CHClCHO +H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.141918
-1.047229
-0.326482
H
0.731776
-2.045222
-0.136802
H
1.179686
-0.921882
-1.416403
C
0.135747
-0.059130
0.256556
H
0.124105
-0.098575
1.352558
C
-1.297905
-0.250390
-0.259889
H
-1.346063
-0.066283
-1.344021
O
-2.143085
0.651132
0.422521
H
-2.964683
0.780872
-0.102866
O
-1.643648
-1.595193
0.018902
H
-2.457644
-1.822071
-0.486774
C
2.548596
-0.951333
0.272195
H
3.191686
-1.731828
-0.147229
H
3.013990
0.016245
0.062310
H
2.523613
-1.086594
1.359899
Cl
0.654545
1.669195
-0.136843
- 30 -
TABLE 24: Cartesian Coordinates CH3CH2CHBrCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
O
-0.076578
0.417841
0.104501
C
0.027548
-0.004241
1.242953
C
1.328596
-0.008249
2.010410
C
1.196737
0.718624
3.344519
H
2.157691
0.347194
1.390825
C
2.486158
0.781116
4.167594
H
0.387293
0.259348
3.925060
H
0.872684
1.742815
3.103008
H
2.304472
1.312142
5.107025
H
2.852772
-0.221433
4.407460
H
3.273684
1.315096
3.624469
Br
1.662255
-1.963191
2.288155
H
-0.848316
-0.407281
1.794097
- 31 -
TABLE 25: Cartesian Coordinates CH3CH2CHBrCHO +H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.580137
-0.125766
0.255485
C
0.252914
0.422389
-0.282560
H
1.507687
-0.310672
1.338124
C
-0.169053
1.732878
0.371018
C
-1.375166
2.416726
-0.279020
H
0.698385
2.400957
0.308572
H
-0.355608
1.556272
1.437831
H
-1.614768
3.344832
0.249882
H
-1.162489
2.672486
-1.323813
H
-2.260815
1.774256
-0.258277
Br
-1.150349
-0.963426
0.057944
O
1.897860
-1.323728
-0.418974
H
2.431757
-1.897037
0.175590
O
2.550266
0.875835
-0.002989
H
3.401288
0.593780
0.405356
H
0.298765
0.490800
-1.375150
- 32 -
TABLE 26: Cartesian Coordinates CH3CH2CBr2CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
O
0.000000
0.000000
0.000000
C
0.000000
0.000000
1.207814
C
1.268087
0.000000
2.085283
C
0.940996
-0.205047
3.558723
C
2.111646
-0.205905
4.534351
H
0.393801
-1.155720
3.629083
H
0.222612
0.579424
3.836118
H
1.744875
-0.362545
5.552671
H
2.819090
-1.006107
4.304525
H
2.646681
0.746386
4.511564
Br
2.478368
-1.406384
1.411847
Br
2.133275
1.751822
1.777518
H
-0.945409
-0.006577
1.794641
- 33 -
TABLE 27: Cartesian Coordinates CH3CH2CBr2CHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.732090
1.391908
0.774948
C
-0.037448
0.056000
0.427600
H
-0.083394
1.898667
1.508455
C
0.154271
-0.815619
1.666240
C
0.897587
-2.140837
1.493547
H
-0.847675
-1.003657
2.066388
H
0.678337
-0.194458
2.405973
H
0.943896
-2.651305
2.460748
H
0.383805
-2.798867
0.786310
H
1.921811
-1.984583
1.142668
Br
-1.104586
-0.919641
-0.926578
Br
1.712517
0.483183
-0.391998
O
-0.873560
2.185491
-0.374431
H
-0.878374
3.133010
-0.105960
O
-1.973604
1.071485
1.360323
H
-2.312585
1.872715
1.824418
- 34 -
TABLE 28: Cartesian Coordinates (CH3)2CClCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.316540
-0.542132
-0.001041
O
-2.138725
0.350058
-0.000273
H
-1.632494
-1.609790
-0.002324
C
0.200781
-0.383308
0.000000
C
0.770208
-1.027489
-1.271883
C
0.768200
-1.026707
1.273203
H
0.386046
-0.540476
-2.172281
H
1.861062
-0.955263
-1.266683
H
0.495440
-2.087993
-1.300987
H
0.382964
-0.538782
2.172641
H
0.493075
-2.087104
1.302846
H
1.859087
-0.954766
1.269423
Cl
0.631101
1.403031
-0.000125
- 35 -
TABLE 29: Cartesian Coordinates (CH3)2CClCHO +H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.990894
-0.324921
-0.434145
C
0.263069
0.400196
0.109275
C
0.233729
0.571770
1.624241
C
0.501599
1.718237
-0.622910
H
0.130846
-0.389347
2.130945
H
1.146083
1.065468
1.969644
H
-0.623855
1.198942
1.889505
H
0.524593
1.573882
-1.707105
H
-0.308964
2.412003
-0.383330
H
1.449719
2.161574
-0.307208
Cl
1.713109
-0.709557
-0.307137
H
-0.859066
-0.533043
-1.506165
O
-2.078409
0.564089
-0.248445
H
-2.829188
0.262231
-0.808453
O
-1.181814
-1.531599
0.269965
H
-1.716262
-2.140847
-0.287425
- 36 -
TABLE 30: Cartesian Coordinates (CH3)3CCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.325974
0.027762
-0.000151
C
-1.036128
-0.643478
-0.003929
O
-2.114011
-0.069845
-0.001492
H
-1.004166
-1.757203
-0.008524
C
1.066127
-0.469067
1.265732
H
1.125260
-1.563025
1.293877
H
2.088720
-0.076350
1.269262
H
0.566371
-0.127414
2.178762
C
0.202392
1.555988
-0.000106
H
1.198288
2.011696
0.003462
H
-0.333194
1.910066
-0.886640
H
-0.339382
1.909602
0.882810
C
1.074623
-0.468497
-1.261035
H
2.097141
-0.075577
-1.257784
H
1.134199
-1.562435
-1.288973
H
0.580926
-0.126853
-2.177372
- 37 -
TABLE 31: Cartesian Coordinates (CH3)3CCHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.000572
0.004643
0.000750
C
-0.002506
0.002203
1.542355
H
1.014613
-0.002241
1.943306
H
-0.517870
0.893546
1.917838
H
-0.526640
-0.877632
1.935968
C
-1.455284
0.061257
-0.503348
H
-1.955346
0.952549
-0.107908
H
-1.496798
0.098809
-1.595473
H
-2.024439
-0.815983
-0.171787
C
0.781047
1.227353
-0.517568
H
0.313149
2.150831
-0.157226
H
1.817437
1.211341
-0.166475
H
0.791063
1.255101
-1.611459
C
0.644073
-1.308915
-0.495898
H
0.069812
-2.165364
-0.106455
O
1.981974
-1.396873
-0.019626
H
2.284993
-2.327037
-0.108089
O
0.613123
-1.341369
-1.915772
H
0.767022
-2.265548
-2.210798
- 38 -
TABLE 32: Cartesian Coordinates PhCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-2.222865
-0.235557
0.000433
C
-1.343065
-1.329196
-0.000234
C
0.033249
-1.116101
-0.000614
C
0.537802
0.198170
-0.000604
C
-0.347682
1.289903
-0.000258
C
-1.727051
1.072967
0.000455
H
-3.298791
-0.407091
0.001146
H
-1.737612
-2.344216
-0.000304
H
0.726746
-1.955161
-0.000897
H
0.050611
2.305269
-0.000060
H
-2.413284
1.918339
0.000995
C
1.985892
0.467011
-0.000664
O
2.863793
-0.392811
0.001284
H
2.264310
1.542165
-0.002237
- 39 -
TABLE 33: Cartesian Coordinates PhCHO+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
2.624834
-0.196727
0.002181
C
1.763655
-1.302007
0.006668
C
0.379558
-1.113470
0.003929
C
-0.158083
0.182585
-0.003263
C
0.705742
1.283570
-0.007822
C
2.093639
1.096347
-0.005128
H
3.703902
-0.344959
0.004327
H
2.172261
-2.311742
0.012342
H
-0.286881
-1.973819
0.007441
H
0.294124
2.292884
-0.013456
H
2.756652
1.960442
-0.008741
C
-1.656448
0.390791
-0.004480
H
-1.894729
1.464683
-0.017540
O
-2.190225
-0.221985
-1.171149
H
-3.122463
0.074356
-1.283962
O
-2.187395
-0.192420
1.178720
H
-3.119280
0.106866
1.286501
- 40 -
TABLE 34: Cartesian Coordinates CH3COCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.000000
0.176552
0.000007
O
0.000000
1.404154
-0.000002
C
-1.289219
-0.612542
-0.002017
H
-1.283418
-1.354858
-0.808820
H
-1.376969
-1.169433
0.939689
H
-2.147145
0.053269
-0.111909
C
1.289219
-0.612542
0.002014
H
1.283436
-1.354841
0.808834
H
1.376949
-1.169453
-0.939682
H
2.147147
0.053272
0.111875
- 41 -
TABLE 35: Cartesian Coordinates CH3COCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.000000
1.270702
-0.835305
H
-0.882539
1.290323
-1.480193
H
-0.015063
2.154117
-0.187933
H
0.896781
1.314828
-1.460229
C
0.000000
-1.270702
-0.835305
H
-0.896781
-1.314828
-1.460229
H
0.882539
-1.290323
-1.480193
H
0.015063
-2.154117
-0.187933
C
0.000000
0.000000
0.013709
O
1.164291
0.075518
0.834142
H
1.188321
-0.709898
1.425923
O
-1.164291
-0.075518
0.834142
H
-1.188321
0.709898
1.425923
- 42 -
TABLE 36: Cartesian Coordinates CH2FCOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.001646
-0.001786
0.003973
O
0.000391
-0.001760
1.224437
C
1.299096
-0.001795
-0.786954
H
1.322648
-0.851507
-1.481689
H
1.383951
0.931322
-1.359757
C
-1.258581
-0.018771
-0.824840
H
-1.165688
0.610947
-1.716454
H
-1.440710
-1.045824
-1.168418
H
-2.107229
0.305948
-0.219743
F
2.406022
-0.096484
0.060713
- 43 -
TABLE 37: Cartesian Coordinates CH2FCOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.647676
0.845263
0.053986
H
-1.703141
1.483519
-0.832005
H
-2.534780
0.204629
0.079862
H
-1.645525
1.471490
0.950488
C
0.854154
0.841692
-0.091499
H
0.901735
1.364753
-1.050290
H
0.889813
1.547521
0.742357
C
-0.398338
-0.031366
-0.000485
O
-0.386735
-0.812655
1.180819
H
0.418571
-1.380608
1.176260
O
-0.381494
-0.862745
-1.152074
H
-1.129082
-1.501253
-1.092766
F
2.011045
0.031069
0.002681
- 44 -
TABLE 38: Cartesian Coordinates CF3COCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.915377
0.296894
-0.002849
O
-1.245738
1.462226
-0.003945
C
-1.845701
-0.878774
0.000302
H
-1.584467
-1.574894
0.805186
H
-2.872926
-0.531239
0.117836
H
-1.745769
-1.426174
-0.945226
C
0.608869
-0.041329
-0.002499
F
1.372086
1.053989
-0.115967
F
0.914045
-0.875387
-1.024995
F
0.945237
-0.670407
1.150301
- 45 -
TABLE 39: Cartesian Coordinates CF3COCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.780714
-0.056855
0.000088
C
1.410345
1.333015
-0.011923
H
1.082200
1.910651
0.854802
H
2.497091
1.215158
0.029907
H
1.153263
1.869534
-0.927944
C
-0.772079
0.036540
0.004003
F
-1.347983
-1.188641
-0.045461
F
-1.223316
0.730990
-1.066927
F
-1.246851
0.657357
1.110102
O
1.192096
-0.721848
-1.167196
H
0.953650
-1.678879
-1.103004
O
1.072064
-0.789684
1.163005
H
2.049988
-0.897760
1.247341
- 46 -
TABLE 40: Cartesian Coordinates CH2CLCOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.021987
-0.148124
0.014386
O
1.905213
-0.918259
-0.330624
C
1.234602
1.339160
0.099639
H
2.229263
1.595711
-0.271242
H
0.469212
1.875461
-0.471547
H
1.135135
1.658592
1.147108
C
-0.305565
-0.750745
0.467433
H
-0.368591
-0.689223
1.561241
Cl
-1.767125
0.120913
-0.173888
H
-0.371749
-1.791746
0.146772
- 47 -
TABLE 41: Cartesian Coordinates CH2CLCOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.054301
-0.007946
-0.016413
C
-1.224098
-0.000405
1.497796
H
-2.293205
-0.035990
1.727914
H
-0.737714
-0.870967
1.941542
H
-0.806063
0.910255
1.931969
C
0.428659
0.001071
-0.501333
H
0.455195
-0.001822
-1.594860
Cl
1.342948
-1.465109
0.031212
Cl
1.299467
1.486964
0.033484
O
-1.581565
-1.174091
-0.617162
H
-2.549485
-1.220255
-0.432121
O
-1.694403
1.145550
-0.514327
H
-1.683601
1.119253
-1.502658
- 48 -
TABLE 42: Cartesian Coordinates Cyclobutanone
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.482253
0.000001
-0.000250
C
0.381993
-1.109168
0.000205
C
0.381990
1.109169
0.000191
H
2.115293
0.000034
0.889926
H
2.114481
-0.000028
-0.891006
H
0.340452
-1.748651
0.890443
H
0.340408
-1.749377
-0.889505
H
0.340506
1.748557
0.890501
H
0.340343
1.749472
-0.889447
C
-0.667295
0.000000
-0.000183
O
-1.883141
-0.000002
-0.000085
- 49 -
TABLE 43: Cartesian Coordinates Cyclobutanone +H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.733995
0.060845
-0.000574
C
-0.651547
-0.159100
1.096714
C
0.429080
-0.023691
-0.001576
C
-0.657076
-0.231990
-1.085971
H
-2.596377
-0.610450
0.025857
H
-2.088038
1.095000
-0.035698
H
-0.671562
-1.174793
1.503139
H
-0.597454
0.563982
1.916794
H
-0.677063
-1.272836
-1.421905
H
-0.604947
0.436595
-1.950559
O
1.463770
-0.975359
0.117049
H
2.072501
-0.866279
-0.650652
O
0.958948
1.282336
-0.132756
H
1.462426
1.496585
0.687126
- 50 -
TABLE 44: Cartesian Coordinates Diacetyl
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.347548
0.695881
0.001408
O
-0.347548
1.699800
0.000472
C
-0.347548
-0.695881
0.001408
O
0.347548
-1.699800
0.000472
C
-1.849016
-0.714847
-0.001486
H
-2.231152
-0.185991
0.879346
H
-2.229555
-0.177077
-0.877284
H
-2.206352
-1.745676
-0.005369
C
1.849016
0.714847
-0.001486
H
2.231152
0.185991
0.879346
H
2.229555
0.177077
-0.877284
H
2.206352
1.745676
-0.005369
- 51 -
TABLE 45: Cartesian Coordinates Diacetyl +H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.895404
0.354810
-0.000703
O
1.170111
1.544409
-0.000243
C
1.945512
-0.724507
-0.000476
H
1.816013
-1.363406
0.879195
H
1.814740
-1.365605
-0.878295
H
2.941071
-0.277721
-0.001593
C
-0.589264
-0.114197
-0.000137
C
-1.576334
1.046207
-0.003418
H
-2.599562
0.651936
-0.003270
H
-1.439680
1.669258
0.883235
H
-1.438466
1.664776
-0.893013
O
-0.701325
-0.905945
-1.171947
H
-1.643578
-1.139393
-1.339661
O
-0.701065
-0.899765
1.175946
H
-1.644227
-1.123316
1.351764
- 52 -
TABLE 46: Cartesian Coordinates CH3COCOOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.005203
-0.067314
0.010134
O
0.130729
-0.315517
1.194279
C
1.247701
0.301876
-0.843244
O
1.169159
0.557189
-2.031250
O
2.366701
0.301815
-0.127608
C
-1.301889
-0.088283
-0.726350
H
-1.496504
0.894359
-1.171300
H
-1.252677
-0.802336
-1.556444
H
-2.105563
-0.359257
-0.040681
C
3.587373
0.636464
-0.835212
H
4.376032
0.578606
-0.086800
H
3.759268
-0.082564
-1.639174
H
3.513050
1.645799
-1.245937
- 53 -
TABLE 47: Cartesian Coordinates CH3COCOOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.478573
0.385507
-0.000903
O
0.778587
1.565629
-0.000277
C
-0.980517
-0.137512
-0.000018
C
-1.981854
1.013666
-0.001195
H
-2.997833
0.601655
-0.001034
H
-1.854499
1.635944
0.887190
H
-1.854196
1.633812
-0.891024
O
-1.084955
-0.924143
-1.172844
H
-2.023686
-1.184345
-1.322505
O
-1.083319
-0.921566
1.174799
H
-2.022972
-1.173856
1.331994
O
1.362832
-0.612751
-0.001420
C
2.761997
-0.240279
0.000512
H
2.993887
0.342729
0.894603
H
3.308138
-1.182709
0.002201
H
2.996803
0.341131
-0.893857
- 54 -
TABLE 48: Cartesian Coordinates HCOOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.835078
0.439456
0.000013
O
-1.310973
-0.680118
-0.000017
O
0.469398
0.724854
-0.000053
H
-1.424717
1.370688
0.000201
C
1.386718
-0.399326
0.000021
H
2.381543
0.043978
-0.001047
H
1.233641
-1.005991
0.895374
H
1.232295
-1.007351
-0.894170
- 55 -
TABLE 49: Cartesian Coordinates HCOOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.454391
-0.011883
0.284232
H
0.341833
0.060695
1.380678
O
-0.659998
-0.618214
-0.294378
C
-1.906115
-0.028125
0.087762
H
-1.974749
1.007825
-0.259544
H
-2.685750
-0.627202
-0.385273
H
-2.034448
-0.058934
1.178054
O
1.512418
-0.857399
-0.065045
H
2.345266
-0.475747
0.298248
O
0.626174
1.279574
-0.253913
H
0.889440
1.901723
0.462558
- 56 -
TABLE 50: Cartesian Coordinates CH3COOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.466831
0.169818
0.000157
O
-0.299864
1.379552
-0.000007
O
0.551374
-0.710311
0.000100
C
1.889328
-0.161467
-0.000071
H
2.554177
-1.024401
0.002521
H
2.048632
0.444464
-0.894983
H
2.047288
0.448870
0.892066
C
-1.802572
-0.525507
-0.000121
H
-1.887629
-1.169739
-0.881079
H
-1.890686
-1.164134
0.884651
H
-2.603414
0.213949
-0.003712
- 57 -
TABLE 51: Cartesian Coordinates CH3COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.395452
0.014368
0.000544
O
0.737033
-0.817649
-0.054875
C
2.014049
-0.171888
0.004378
H
2.145751
0.357778
0.954882
H
2.754829
-0.970424
-0.064542
H
2.148308
0.524039
-0.829598
O
-0.429246
0.796802
1.176559
H
0.041180
1.647330
1.024388
O
-0.345610
0.855173
-1.135570
H
-1.101356
1.486699
-1.107477
C
-1.612121
-0.901300
0.010533
H
-2.525232
-0.300832
-0.021488
H
-1.582354
-1.561101
-0.859264
H
-1.617395
-1.505165
0.921455
- 58 -
TABLE 52: Cartesian Coordinates CH2ClCOOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.458195
0.088399
0.000098
O
0.458425
1.302544
0.000181
O
1.558995
-0.673829
-0.000131
C
2.833019
0.018136
-0.000120
H
3.584773
-0.769689
-0.001410
H
2.920292
0.638732
-0.894405
H
2.921305
0.636796
0.895415
C
-0.762365
-0.819201
0.000281
H
-0.745603
-1.454664
-0.888946
H
-0.745847
-1.453823
0.890132
Cl
-2.308669
0.096995
-0.000161
- 59 -
TABLE 53: Cartesian Coordinates CH2ClCOOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.388681
0.059093
0.007689
O
1.482206
-0.815649
-0.081268
C
2.787362
-0.221812
-0.016520
H
2.944537
0.273574
0.947548
H
3.491967
-1.048585
-0.116685
H
2.936734
0.490762
-0.833140
O
0.383245
0.811387
1.189954
H
0.832612
1.677175
1.048292
O
0.415516
0.887587
-1.123594
H
-0.266781
1.595450
-1.040880
C
-0.809969
-0.903864
0.043164
H
-0.775075
-1.560824
-0.825347
Cl
-2.400812
-0.035998
-0.013728
H
-0.794375
-1.482679
0.966867
- 60 -
TABLE 54: Cartesian Coordinates CHCl2COOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.750985
-0.302493
0.128447
O
-0.906297
-0.927803
1.155262
O
-1.722312
0.197122
-0.632837
C
-3.083318
-0.001061
-0.165953
H
-3.711541
0.479524
-0.913947
H
-3.299097
-1.069438
-0.102404
H
-3.210277
0.468639
0.811606
C
0.608749
0.065371
-0.482711
Cl
1.813144
-1.219895
-0.187270
Cl
1.132210
1.642349
0.228996
H
0.532092
0.214104
-1.562702
- 61 -
TABLE 55: Cartesian Coordinates CHCl2COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.671259
0.353446
0.031933
O
1.568180
0.579780
-0.459222
C
2.951645
0.366918
-0.118322
H
-3.296250
0.603069
-0.485972
H
3.496622
1.169005
-0.617444
H
3.098071
0.433568
0.962674
O
-0.966197
1.601436
-0.539111
H
-0.617101
2.341543
0.013180
O
-0.737596
0.366009
1.424232
H
-0.221966
1.117660
1.805140
C
-0.715631
0.122640
-0.512864
Cl
-2.015842
-1.037323
-0.045855
H
-0.690378
0.150263
-1.604592
Cl
-1.140573
1.778152
0.052640
- 62 -
TABLE 56: Cartesian Coordinates CHF2COOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.269623
0.339402
0.050127
O
-0.475866
1.485750
-0.286021
O
-1.184179
-0.606976
0.226026
C
-2.567474
-0.236308
-0.019560
H
-3.141482
-1.140998
0.172653
H
-2.860358
0.564697
0.662209
H
-2.684080
0.087414
-1.055677
C
1.128442
-0.220149
0.372973
H
1.237150
-0.518278
1.424403
F
1.374077
-1.315143
-0.424498
F
2.068263
0.723954
0.075068
- 63 -
TABLE 57: Cartesian Coordinates CHF2COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.224724
0.251905
0.004194
O
-1.125225
-0.753947
-0.329977
C
-2.511971
-0.468954
-0.068162
H
-2.838580
0.408041
-0.634834
H
-3.059448
-1.349443
-0.405827
H
-2.681214
-0.313366
1.000593
O
-0.454685
1.433772
-0.715025
H
-0.825391
2.131050
-0.122957
O
-0.264650
0.456621
1.383948
H
0.360851
1.178136
1.641782
C
1.149817
-0.273360
-0.471431
H
1.214434
-0.397214
-1.557987
F
2.129571
0.607698
-0.065415
F
1.437884
-1.475066
0.129866
- 64 -
TABLE 58: Cartesian Coordinates CCl3COOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.004542
0.000335
0.031674
C
0.171777
-0.001730
1.584446
O
1.251729
0.002371
2.128028
O
-1.009045
-0.007085
2.180663
C
-1.003485
-0.000844
3.634743
H
-0.503798
0.900127
3.995848
H
-2.054241
-0.005737
3.918733
H
-0.493376
-0.892673
4.003852
Cl
1.591595
-0.003538
-0.763204
Cl
-0.913961
1.478706
-0.447294
Cl
-0.924041
-1.469933
-0.453662
- 65 -
TABLE 59: Cartesian Coordinates CCl3COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.000000
0.000000
0.000000
C
0.000000
0.000000
1.596817
O
1.333248
0.000000
1.948798
C
1.612216
-0.005056
3.364272
H
1.206739
-0.904190
3.835344
H
2.700750
-0.005325
3.434993
H
1.206808
0.890783
3.841719
Cl
-1.708884
0.001330
-0.579555
Cl
0.826303
-1.465527
-0.633568
Cl
0.828602
1.463624
-0.634056
O
-0.602545
-1.161352
2.072384
H
-1.588684
-1.089737
2.047509
O
-0.601411
1.161798
2.072715
H
-1.587723
1.092694
2.044817
- 66 -
TABLE 60: Cartesian Coordinates CF3COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.003331
-0.000364
0.004591
O
-0.014982
0.000198
1.213535
O
1.049451
-0.000592
-0.794167
C
2.357182
0.000164
-0.153728
H
3.071492
-0.000633
-0.974668
H
2.462467
0.897738
0.458471
H
2.462666
-0.896050
0.460425
C
-1.303380
-0.000006
-0.844118
F
-2.384490
0.000121
-0.052126
F
-1.361158
-1.091245
-1.637244
F
-1.360877
1.091264
-1.637207
- 67 -
TABLE 61: Cartesian Coordinates CF3COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.411456
0.328255
-0.002324
O
1.185799
-0.820605
-0.076375
C
2.609720
-0.628958
0.007945
H
2.884266
-0.194920
0.974322
H
3.042054
-1.625771
-0.081797
H
2.966107
0.005313
-0.808398
O
0.565469
1.037549
1.186509
H
1.169586
1.809586
1.053053
O
0.643845
1.106752
-1.132553
H
0.218190
1.996409
-1.038572
C
-1.059118
-0.198260
0.002674
F
-1.932310
0.834869
-0.029537
F
-1.333709
-0.927144
1.105921
F
-1.313253
-0.972882
-1.072942
- 68 -
TABLE 62: Cartesian Coordinates CH3CH2COOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.049651
0.090622
-0.001249
O
0.110274
1.309534
-0.001123
O
1.144979
-0.695703
0.000188
C
2.426700
-0.027241
0.001147
H
3.167977
-0.825711
0.001821
H
2.530844
0.592955
-0.892251
H
2.529346
0.593109
0.894614
C
-1.218504
-0.733676
-0.001507
H
-1.178560
-1.393963
-0.877961
H
-1.176404
-1.398027
0.871705
C
-2.497443
0.101943
0.001846
H
-2.554093
0.745658
-0.881064
H
-3.371525
-0.556203
0.001389
H
-2.552039
0.741658
0.887801
- 69 -
TABLE 63: Cartesian Coordinates CH3CH2COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.023912
0.049593
-0.008180
O
-1.132860
-0.829035
-0.118766
C
-2.427131
-0.223933
-0.045159
H
-2.579098
0.495317
-0.856475
H
-3.145734
-1.038677
-0.146147
H
-2.576134
0.274619
0.919052
O
-0.058467
1.048488
-0.985119
H
-0.400058
1.880403
-0.579065
O
-0.041200
0.725123
1.200529
H
-0.073801
0.068333
1.928598
C
1.207534
-0.834565
-0.176921
H
1.136039
-1.652342
0.547301
H
1.139333
-1.285584
-1.174423
C
2.533160
-0.089081
-0.016525
H
2.614393
0.369359
0.972862
H
3.371547
-0.781930
-0.138162
H
2.635825
0.701817
-0.765978
- 70 -
TABLE 64: Cartesian Coordinates NCCH2COOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.347546
0.063866
-0.000085
O
-0.285081
1.276903
-0.000129
O
-1.477491
-0.645919
-0.000127
C
-2.719184
0.104216
0.000170
H
-3.505706
-0.648719
-0.000445
H
-2.777594
0.726155
0.895757
H
-2.777347
0.727446
-0.894527
C
0.851162
-0.882082
-0.000024
H
0.794613
-1.534650
0.882023
H
0.794832
-1.534313
-0.882351
C
2.129013
-0.175835
0.000068
N
3.155872
0.365030
0.000117
- 71 -
TABLE 65: Cartesian Coordinates NCCH2COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.292124
-0.031325
0.003508
O
-1.424996
0.786230
-0.054313
C
-2.696902
0.123000
-0.007288
H
-2.814076
-0.434834
0.928320
H
-3.443557
0.917214
-0.047545
H
-2.823898
-0.547603
-0.861894
O
-0.206850
-0.779872
1.185743
H
-0.646360
-1.656233
1.075306
O
-0.298971
-0.861019
-1.127540
H
0.389513
-1.564609
-1.043844
C
0.886873
0.972824
0.008588
H
0.802945
1.615871
-0.874000
H
0.815628
1.602023
0.903128
C
2.191480
0.317034
-0.003364
N
3.232912
-0.197677
-0.017036
- 72 -
TABLE 66: Cartesian Coordinates CH3OCH2COOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.579805
0.170966
0.000257
O
-0.744883
1.375907
0.000361
O
-1.576322
-0.727628
0.000072
C
-2.926640
-0.206172
-0.000346
H
-3.572233
-1.083309
0.000447
H
-3.095809
0.398580
0.893380
H
-3.095826
0.396968
-0.895165
C
0.759307
-0.543187
0.000347
H
0.804095
-1.193546
0.889589
H
0.803529
-1.195324
-0.887592
O
1.799730
0.406347
-0.000811
C
3.088351
-0.206291
0.000021
H
3.229856
-0.828952
-0.894512
H
3.821013
0.602972
-0.001197
H
3.229903
-0.826296
0.896392
- 73 -
TABLE 67: Cartesian Coordinates CH3OCH2COOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.480809
0.139759
0.002332
O
-1.437341
-0.903311
0.065915
C
-2.810091
-0.507429
-0.049966
H
-3.008891
-0.064936
-1.031597
H
-3.394969
-1.421816
0.062030
H
-3.086898
0.201197
0.737923
O
-0.623438
0.912093
-1.150115
H
-1.069877
1.760716
-0.923583
O
-0.609047
1.017386
1.092457
H
-0.547594
0.507487
1.934257
C
0.860809
-0.604498
-0.036988
H
0.904104
-1.292018
0.821491
H
0.895371
-1.199138
-0.961805
C
3.198572
-0.328254
-0.027159
H
3.324898
-0.902408
-0.956487
H
3.959131
0.454216
0.019471
H
3.322721
-1.006291
0.829710
O
1.931215
0.319522
0.009152
- 74 -
TABLE 68: Cartesian Coordinates (CH3)2CHCOOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.326621
0.491715
-0.077593
O
0.926872
1.546358
-0.232083
O
0.956819
-0.682429
0.099887
C
2.402011
-0.657164
0.101127
H
2.708118
-1.691247
0.256154
H
2.774706
-0.285096
-0.856081
H
2.768251
-0.021898
0.910984
C
-1.186668
0.351725
-0.057121
H
-1.567919
1.367478
-0.218949
C
-1.678592
-0.553197
-1.202878
H
-1.334823
-1.583124
-1.066258
H
-2.773383
-0.556161
-1.221652
H
-1.325279
-0.197354
-2.176637
C
-1.678045
-0.151662
1.313890
H
-1.332022
0.494752
2.127574
H
-2.772854
-0.157667
1.329833
H
-1.326283
-1.169608
1.508053
- 75 -
TABLE 69: Cartesian Coordinates (CH3)2CHCOOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.015791
-0.003999
-0.004128
O
0.021455
0.000991
1.401538
C
1.298754
0.007743
2.046179
H
1.868678
0.909754
1.792906
H
1.090944
0.008738
3.117823
H
1.880976
-0.881577
1.786701
O
0.647050
1.142223
-0.536438
H
1.612283
0.980868
-0.632075
O
0.706944
-1.168049
-0.415217
H
0.897656
-1.125621
-1.378639
C
-1.470153
0.032418
-0.434625
H
-1.858491
0.980573
-0.035990
C
-2.270599
-1.125462
0.178109
H
-2.226035
-1.114464
1.269689
H
-3.321024
-1.053176
-0.124522
H
-1.885970
-2.090654
-0.170001
C
-1.626328
0.053161
-1.962372
H
-2.682469
0.173490
-2.225283
H
-1.065985
0.874699
-2.416301
H
-1.284851
-0.888331
-2.410921
- 76 -
TABLE 70: Cartesian Coordinates PhCOOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
2.130421
-1.382134
-0.002584
C
0.748911
-1.180121
-0.003056
C
0.231050
0.126270
-0.000557
C
1.108396
1.223243
0.002520
C
2.488138
1.016364
0.003370
C
3.001182
-0.286338
0.000763
H
2.527645
-2.396000
-0.004784
H
0.074577
-2.032196
-0.005662
H
0.702065
2.232066
0.004467
H
3.163708
1.870371
0.006075
H
4.078626
-0.446953
0.001317
C
-1.234070
0.393878
-0.001441
O
-1.733093
1.512461
-0.006773
O
-1.975166
-0.729984
0.004444
C
-3.409186
-0.559054
0.002683
H
-3.725029
-0.018713
-0.892813
H
-3.818231
-1.568878
0.006131
H
-3.726343
-0.012169
0.893725
- 77 -
TABLE 71: Cartesian Coordinates PhCOOCH3+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-2.357093
1.407734
-0.004351
C
-0.967047
1.234491
-0.003104
C
-0.417097
-0.052467
-0.010470
C
-1.273351
-1.164263
-0.018685
C
-2.658727
-0.991485
-0.018734
C
-3.206002
0.297964
-0.012250
H
-2.772849
2.414430
-0.000321
H
-0.312853
2.100763
0.001538
H
-0.851615
-2.167330
-0.025301
H
-3.312206
-1.862816
-0.025700
H
-4.286686
0.433790
-0.013588
C
1.092494
-0.304960
0.002463
O
1.734655
0.950019
0.010201
C
3.165307
0.926503
-0.059713
H
3.505259
0.491494
-1.005494
H
3.482374
1.969314
-0.006133
H
3.595792
0.369849
0.779059
O
1.441575
-1.060204
-1.127518
H
2.140045
-1.709788
-0.880773
O
1.488083
-1.083455
1.115326
H
1.227332
-0.611697
1.941692
- 78 -
TABLE 72: Cartesian Coordinates HCOSC2H5
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.328793
0.478928
0.221971
O
-2.493421
0.471189
-0.136865
H
-0.900850
1.293296
0.842784
S
-0.186094
-0.810418
-0.180882
C
1.368310
-0.167085
0.580563
H
1.904819
-1.062176
0.908787
H
1.085186
0.393868
1.477899
C
2.214685
0.673183
-0.372304
H
1.682916
1.575600
-0.690024
H
3.136706
0.981469
0.134214
H
2.490878
0.104967
-1.265999
- 79 -
TABLE 73: Cartesian Coordinates HCOSC2H5+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.278503
0.127037
0.349294
O
-2.364376
-0.742343
0.196953
H
-1.201720
0.336556
1.423706
S
0.266098
-0.724336
-0.210409
C
1.533198
0.534817
0.248791
H
1.405138
0.770513
1.310803
H
1.344316
1.439869
-0.333884
C
2.936880
-0.007673
-0.018349
H
3.079029
-0.249828
-1.076888
H
3.680214
0.748867
0.255631
H
3.139099
-0.908557
0.570210
H
-2.512350
-0.904840
-0.766748
O
-1.419724
1.309715
-0.392875
H
-2.067955
1.892733
0.072683
- 80 -
TABLE 74: Cartesian Coordinates CH3COSC2H5
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.287754
0.242397
-0.000380
O
1.271450
1.463970
-0.000436
S
-0.200449
-0.745489
0.000244
C
-1.503516
0.554439
0.001269
H
-1.351581
1.176818
-0.884643
H
-1.353146
1.173954
0.889457
C
-2.887150
-0.094377
-0.000949
H
-3.043543
-0.717130
0.885717
H
-3.651434
0.689972
-0.000215
H
-3.042078
-0.714068
-0.890014
C
2.567249
-0.563820
-0.000169
H
3.148783
-0.296556
0.888780
H
2.387537
-1.641166
-0.005950
H
3.155031
-0.287607
-0.882171
- 81 -
TABLE 75: Cartesian Coordinates CH3COSC2H5+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.144649
0.088719
-0.002075
O
-1.358620
0.863588
-1.156342
S
0.490121
-0.825311
-0.024547
C
1.718760
0.544638
-0.010874
H
1.535226
1.162201
0.872090
H
1.572736
1.158888
-0.905678
C
3.135278
-0.031710
0.011480
H
3.328469
-0.660659
-0.863873
H
3.862715
0.787299
0.004955
H
3.309803
-0.631344
0.910834
H
-0.854909
1.706969
-1.095546
O
-1.128331
0.904541
1.147754
H
-1.963429
1.433062
1.170161
C
-2.240603
-0.972626
0.038500
H
-3.212992
-0.471570
0.094840
H
-2.218052
-1.587915
-0.864705
H
-2.118620
-1.611114
0.916200
- 82 -
TABLE 76: Cartesian Coordinates CF3COSC2H5
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.278436
0.507111
-0.014152
O
-0.191261
1.719502
-0.009839
S
1.046211
-0.642119
-0.021107
C
2.471817
0.528387
-0.002969
H
2.363673
1.160630
0.882332
H
2.392040
1.154399
-0.895688
C
3.778575
-0.262228
0.020783
H
3.885097
-0.897463
-0.864101
H
4.616035
0.442951
0.032024
H
3.855717
-0.891170
0.913184
C
-1.698739
-0.127396
0.001904
F
-1.676315
-1.471926
-0.097289
F
-2.329665
0.192766
1.151888
F
-2.434148
0.353970
-1.019568
- 83 -
TABLE 77: Cartesian Coordinates CF3COSC2H5+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.006198
0.003380
-0.002907
C
-0.004692
0.001222
1.525639
H
1.027581
0.001340
-0.390180
H
-0.530016
-0.860103
-0.402991
H
0.495879
-0.903714
1.886115
H
0.527559
0.865800
1.935447
H
-1.024908
0.002819
1.922800
S
-0.834457
1.529895
-0.609701
C
-0.692502
1.251315
-2.429886
O
-1.385501
0.086255
-2.758352
H
-1.210589
-0.164347
-3.703073
O
0.659336
1.217703
-2.772294
H
0.770083
0.931083
-3.716242
C
-1.364953
2.461241
-3.153569
F
-1.271308
2.299186
-4.497707
F
-2.676732
2.579058
-2.855326
F
-0.773702
3.636851
-2.849984
- 84 -
TABLE 78: Cartesian Coordinates HCON(CH3)2
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.009246
0.194286
-0.050805
O
-0.120052
0.615397
1.110829
N
1.151832
0.023804
-0.715103
H
-0.896386
-0.083168
-0.648655
C
2.436175
0.334056
-0.097906
H
3.063364
-0.564139
-0.060896
H
2.958032
1.102153
-0.680269
H
2.264377
0.699395
0.914206
C
1.178232
-0.480357
-2.083337
H
1.643650
0.253629
-2.751237
H
1.750540
-1.413799
-2.134683
H
0.158570
-0.672229
-2.425244
- 85 -
TABLE 79: Cartesian Coordinates HCON(CH3)2+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.036648
-0.040857
-0.042995
H
-0.151751
-0.019628
1.060918
N
1.352711
-0.024639
-0.453087
C
2.035761
1.201884
-0.023647
H
3.063617
1.179339
-0.396462
H
1.533271
2.077281
-0.433840
H
2.072090
1.298072
1.077674
C
2.079409
-1.204974
0.030617
H
1.608410
-2.115558
-0.338291
H
3.105719
-1.162801
-0.344746
H
2.119370
-1.249314
1.135113
O
-0.655426
1.103020
-0.591981
H
-1.457609
1.308162
-0.061022
O
-0.613392
-1.228877
-0.542444
H
-1.407124
-1.440892
-0.001566
- 86 -
TABLE 80: Cartesian Coordinates CH3CON(CH3)2
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.722662
-0.287412
-0.004406
O
1.071476
-1.483729
0.003789
N
-0.587731
0.077218
-0.024618
C
-1.637502
-0.937948
0.005340
H
-2.233735
-0.837720
0.920685
H
-2.301960
-0.813718
-0.857546
H
-1.183373
-1.926342
-0.024137
C
-1.070021
1.455483
0.005464
H
-1.806471
1.601839
-0.792696
H
-1.555448
1.671650
0.965846
H
-0.260198
2.165811
-0.143918
C
1.774887
0.809677
0.003421
H
1.714948
1.435346
-0.893561
H
1.674642
1.462982
0.876506
H
2.753749
0.330657
0.031921
- 87 -
TABLE 81: Cartesian Coordinates CH3CON(CH3)2+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.590606
-0.047619
-0.023113
N
-0.800396
0.064918
-0.410627
C
-1.605976
-1.114566
-0.063674
H
-2.546493
-1.070063
-0.622112
H
-1.074201
-2.022088
-0.348892
H
-1.842054
-1.166272
1.010985
C
-1.474006
1.291983
0.020721
H
-0.993971
2.175817
-0.403430
H
-2.501319
1.264663
-0.354198
H
-1.514163
1.399639
1.117848
O
0.662940
-0.329947
1.383336
H
1.599224
-0.359169
1.680160
O
1.101553
-1.152741
-0.761094
H
1.994735
-1.378021
-0.417800
C
1.405543
1.209242
-0.347560
H
2.463039
1.000942
-0.152685
H
1.295092
1.469212
-1.403614
H
1.109944
2.058184
0.271946
- 88 -
TABLE 82: Cartesian Coordinates CF3CON(CH3)2
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.245897
0.635224
0.000775
O
0.277810
1.868405
0.007145
N
1.335741
-0.149387
-0.005624
C
2.634493
0.539059
-0.004821
H
2.756663
1.125291
0.910977
H
3.422482
-0.212020
-0.063210
H
2.708218
1.212121
-0.863242
C
1.372415
-1.616405
0.005903
H
1.898042
-1.973356
-0.885497
H
1.908494
-1.958440
0.896997
H
0.374596
-2.044875
0.015733
C
-1.153738
-0.050258
-0.001509
F
-1.342595
-0.824748
1.097275
F
-2.124084
0.874143
-0.009715
F
-1.337272
-0.837836
-1.091075
- 89 -
TABLE 83: Cartesian Coordinates CF3CON(CH3)2+H2O
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.203738
-0.463304
0.184015
N
-1.294279
0.287144
-0.384610
C
-2.557001
-0.469307
-0.456576
H
-3.275503
0.138688
-1.012681
H
-2.411447
-1.407951
-0.987658
H
-2.978489
-0.681471
0.538550
C
-1.533148
1.610511
0.211990
H
-0.635940
2.226949
0.188891
H
-2.297724
2.110991
-0.387954
H
-1.891358
1.546787
1.250535
O
-0.317338
-0.542162
1.587728
H
0.385801
-1.120099
1.974443
O
-0.188580
-1.720343
-0.430896
H
0.422554
-2.327350
0.052657
C
1.184234
0.198998
-0.154101
F
2.184563
-0.643569
0.230091
F
1.337599
0.420574
-1.475405
F
1.416428
1.372117
0.479631
- 90 -
6. Cartesian Coordinates of the Compounds
in Alcoholic Solution
- 91 -
6.1. In Methanol
- 92 -
TABLE 84: Cartesian Coordinates H2CO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0
0
-0.535831
O
0
0
0.680606
H
0
0.942747
-1.114928
H
0
-0.942747
-1.114928
- 93 -
TABLE 85: Cartesian Coordinates H2CO+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.557807
0.477189
0.008315
H
-0.437009
1.023391
0.958781
O
0.46377
-0.508978
-0.093536
O
-1.804158
-0.143935
-0.076979
H
-1.969803
-0.662309
0.742934
C
1.769699
0.047406
0.038868
H
1.897545
0.536065
1.015463
H
2.478016
-0.778795
-0.045127
H
1.973984
0.779303
-0.755674
H
-0.49098
1.17808
-0.835358
- 94 -
TABLE 86: Cartesian Coordinates CH3CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.22458
0.402821
-0.000712
O
1.240299
-0.277263
0.000141
H
0.30487
1.511442
0.000635
C
-1.166896
-0.152616
-0.000572
H
-1.16254
-1.24457
-0.023276
H
-1.695103
0.205093
0.893351
H
-1.715724
0.244912
-0.864137
- 95 -
TABLE 87: Cartesian Coordinates CH3CHO+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.432056
0.047628
0.306149
H
0.255752
0.113102
1.393216
O
-0.651312
-0.647857
-0.291911
O
0.562507
1.360652
-0.222535
H
0.135219
2.011994
0.372426
C
-1.938904
-0.146944
0.062357
H
-2.095042
0.868968
-0.320954
H
-2.674156
-0.815325
-0.390545
H
-2.074379
-0.147401
1.153625
C
1.696052
-0.729961
-0.006839
H
1.609227
-1.760324
0.348805
H
1.864542
-0.741317
-1.088667
H
2.554065
-0.256391
0.477647
- 96 -
TABLE 88: Cartesian Coordinates CH3CH2CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.929975
0.427293
0.00027
O
-1.42267
-0.691451
-0.000151
H
-1.591501
1.321227
0.000691
C
0.543264
0.722125
-0.000215
H
0.727886
1.371384
-0.871325
H
0.728431
1.372185
0.870164
C
1.459058
-0.499594
0.000119
H
2.507873
-0.188253
-0.000869
H
1.287956
-1.121223
0.884369
H
1.28664
-1.12265
-0.882868
- 97 -
TABLE 89: Cartesian Coordinates CH3CH2CHO+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.041059
0.064065
0.18581
H
-0.076934
0.106481
1.288564
O
-1.16832
-0.660089
-0.282627
O
-0.032665
1.387622
-0.329271
H
-0.353089
2.019597
0.347798
C
-2.417136
-0.198768
0.2296
H
-2.642345
0.81743
-0.115826
H
-3.183645
-0.881184
-0.143562
H
-2.421051
-0.217315
1.329141
C
1.201084
-0.672158
-0.298133
H
1.096298
-1.726961
-0.018614
H
1.211078
-0.626317
-1.394917
C
2.501661
-0.100131
0.27329
H
3.365536
-0.660719
-0.098514
H
2.630424
0.948809
-0.010667
H
2.514309
-0.158131
1.368385
- 98 -
TABLE 90: Cartesian Coordinates CH3CH2CH2CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.454469
0.244739
0.266705
O
-2.445189
-0.140969
-0.33836
H
-1.512576
1.171453
0.879919
C
-0.120725
-0.444683
0.253264
H
0.062531
-0.798801
1.281063
H
-0.170384
-1.319772
-0.404652
C
1.023698
0.507098
-0.153866
H
0.849295
0.86328
-1.17741
H
1.007209
1.392875
0.494915
C
2.397174
-0.167366
-0.069796
H
2.450203
-1.04214
-0.728116
H
3.191049
0.525436
-0.368485
H
2.610118
-0.503307
0.951803
- 99 -
TABLE 91: Cartesian Coordinates CH3CH2CH2CHO+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.606598
0.138606
0.200926
H
-0.683251
0.208893
1.299974
O
-1.62176
-0.732017
-0.275934
O
-0.741843
1.438963
-0.356001
H
-1.162775
2.044392
0.289152
C
-2.933108
-0.424404
0.193023
H
-3.280851
0.54252
-0.190615
H
-3.593547
-1.212859
-0.173884
H
-2.963769
-0.409987
1.292226
C
0.729414
-0.456763
-0.22244
H
0.742165
-1.508525
0.090008
H
0.77166
-0.444459
-1.320323
C
1.942967
0.275566
0.362155
H
1.914844
1.326874
0.051575
H
1.875564
0.271922
1.459334
C
3.273481
-0.353653
-0.067503
H
4.124657
0.187105
0.36068
H
3.343365
-1.398335
0.258965
H
3.383819
-0.339212
-1.158572
- 100 -
TABLE 92: Cartesian Coordinates CH3CHCHCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.391091
0.335386
-0.000555
O
2.475975
-0.249632
0.001044
H
1.361271
1.446024
-0.000853
C
0.09512
-0.331768
-0.001258
C
-1.043221
0.392484
-0.000248
H
0.086778
-1.423512
-0.001874
H
-0.960376
1.484202
0.000526
C
-2.426873
-0.167422
0.000553
H
-2.979408
0.18714
0.880452
H
-2.982617
0.191818
-0.875368
H
-2.430145
-1.260695
-0.002195
- 101 -
TABLE 93: Cartesian Coordinates CH3CHCHCHO+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.556769
0.277592
0.202431
H
0.573316
0.155235
1.297987
O
1.366889
-0.725051
-0.395588
C
2.689145
-0.807451
0.138008
H
2.663241
-0.978154
1.223828
H
3.171956
-1.657576
-0.348134
H
3.263249
0.10247
-0.072561
O
1.038019
1.576313
-0.135075
H
1.503251
1.972577
0.632691
C
-0.831369
0.113456
-0.34214
C
-1.895559
-0.156155
0.421718
H
-0.93012
0.242851
-1.422923
H
-1.75194
-0.275375
1.499714
C
-3.302452
-0.311894
-0.080267
H
-3.696706
-1.307138
0.1622
H
-3.971652
0.41468
0.398331
H
-3.363057
-0.172958
-1.164336
- 102 -
TABLE 94: Cartesian Coordinates (CH3)2CHCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.992229
-0.006778
0.364273
O
2.081471
-0.002032
-0.190543
H
0.941427
-0.015446
1.477578
C
-0.339389
-0.00013
-0.343941
C
-1.112261
1.277196
0.044484
C
-1.125677
-1.269733
0.042077
H
-0.14193
0.000209
-1.424307
H
-0.574385
2.181194
-0.259543
H
-2.090029
1.281255
-0.448148
H
-1.28073
1.324677
1.126933
H
-0.597327
-2.178919
-0.263227
H
-1.294849
-1.31715
1.124423
H
-2.103355
-1.262892
-0.450719
- 103 -
TABLE 95: Cartesian Coordinates (CH3)2CHCHO+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.098107
-0.160684
-0.326551
C
0.272868
0.304164
0.178445
H
-1.06707
-0.083262
-1.42449
H
0.315163
0.261632
1.281833
C
2.552725
-0.406633
0.208019
H
3.186202
-1.18032
-0.231168
H
2.974841
0.578518
-0.025934
H
2.525915
-0.538734
1.299393
O
1.253624
-0.566239
-0.356033
O
0.509527
1.641699
-0.243601
H
0.907347
2.16109
0.485818
C
-1.367987
-1.622969
0.060169
H
-2.348148
-1.940431
-0.312441
H
-0.609415
-2.294612
-0.349047
H
-1.373916
-1.742605
1.151527
C
-2.212163
0.756808
0.199083
H
-2.053331
1.794986
-0.103413
H
-3.184794
0.431201
-0.185405
H
-2.26202
0.724746
1.295403
- 104 -
TABLE 96: Cartesian Coordinates (CH3)3CCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.036235
-0.643561
-0.00419
O
-2.113966
-0.070194
-0.001385
H
-1.004118
-1.757204
-0.009398
C
0.326017
0.027758
-0.000111
C
1.074521
-0.467166
-1.261584
C
1.066764
-0.469955
1.265188
H
0.580917
-0.124476
-2.177568
H
2.097177
-0.074582
-1.258109
H
1.134018
-1.561077
-1.290921
H
0.5671
-0.129378
2.178643
H
1.126227
-1.563895
1.292252
H
2.089232
-0.07697
1.268956
C
0.201935
1.555909
0.001164
H
-0.334032
1.910415
-0.884924
H
-0.340333
1.908534
0.884146
H
1.197527
2.012274
0.005201
- 105 -
TABLE 97: Cartesian Coordinates (CH)3CCHO+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.97958
-0.14507
-0.014698
C
-0.462962
0.315728
-0.32972
H
-0.624905
0.291694
-1.42223
C
-2.721699
-0.41736
-0.127867
H
-3.29832
-1.209369
0.355156
H
-3.124573
0.55642
0.177047
H
-2.812856
-0.519624
-1.219474
O
-1.369294
-0.577465
0.287736
O
-0.6728
1.644045
0.134363
H
-1.134797
2.166707
-0.553599
C
1.171455
-1.581986
-0.539326
H
2.208505
-1.902481
-0.387462
H
0.513702
-2.285488
-0.021914
H
0.956885
-1.644113
-1.613595
C
1.959782
0.793416
-0.745995
H
1.872375
1.820742
-0.381212
H
2.990623
0.458155
-0.585712
H
1.774881
0.798421
-1.827505
C
1.248633
-0.098151
1.50105
H
0.573049
-0.767205
2.042474
H
2.278594
-0.410943
1.707977
H
1.114845
0.914984
1.892583
- 106 -
TABLE 98: Cartesian Coordinates CH3COCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.000312
-0.05406
0.168774
O
-0.002589
-0.428797
1.337209
C
1.288493
0.121393
-0.602135
H
2.138764
-0.228666
-0.014055
H
1.242201
-0.419072
-1.554701
H
1.425379
1.18244
-0.846497
C
-1.286241
0.252865
-0.564946
H
-1.236824
1.245759
-1.026802
H
-1.421668
-0.469185
-1.380169
H
-2.138779
0.19791
0.114396
- 107 -
TABLE 99: Cartesian Coordinates CH3COCH3+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.125248
-0.203353
0.315057
C
-0.12196
-0.122736
1.841169
H
0.909791
-0.111206
2.203355
H
-0.628627
0.785908
2.180604
H
-0.637102
-0.989299
2.267026
C
-1.550079
-0.184164
-0.255697
H
-2.140315
-0.994161
0.185448
H
-2.041784
0.76456
-0.019049
H
-1.54472
-0.322557
-1.339882
O
0.648694
0.899951
-0.125812
O
0.57557
-1.377897
-0.124722
H
0.053101
-2.183254
0.07547
C
0.76422
1.08222
-1.541682
H
1.545917
1.831449
-1.684427
H
1.057308
0.152863
-2.039365
H
-0.169278
1.457472
-1.977983
- 108 -
TABLE 100: Cartesian Coordinates CH3ClCOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.928469
0.183783
-0.019773
O
0.789865
1.394272
-0.023357
C
-0.245765
-0.786733
-0.060507
H
-0.20863
-1.356855
-0.995168
H
-0.175381
-1.492183
0.773823
C
2.282533
-0.485417
0.036853
H
2.445887
-0.869693
1.052125
H
2.338322
-1.339606
-0.646296
H
3.064137
0.2388
-0.19951
Cl
-1.857335
0.011504
0.027202
- 109 -
TABLE 101: Cartesian Coordinates CH2ClCOCH3+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.388193
0.060689
0.030629
C
0.80314
-0.76435
-0.495899
H
0.761502
-1.7679
-0.07167
H
0.798342
-0.807644
-1.585809
C
-0.454947
1.466642
-0.570274
H
0.459601
2.02227
-0.344561
H
-0.564258
1.408547
-1.657503
H
-1.299303
2.021957
-0.155132
O
-1.48047
-0.752572
-0.351104
O
-0.38678
0.098588
1.452604
H
0.240903
0.773363
1.789527
C
-2.794182
-0.251558
-0.069806
H
-3.471674
-1.09316
-0.225784
H
-2.871172
0.091053
0.966278
H
-3.068653
0.559539
-0.753711
Cl
2.409282
-0.061452
-0.008326
- 110 -
TABLE 102: Cartesian Coordinates CH2ClCOCH2Cl
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0
-0.043333
0.000437
O
0.000002
-1.254526
0.000739
C
-1.261605
0.809105
0.082993
H
-1.270465
1.343121
1.039888
H
-1.274257
1.548191
-0.724591
C
1.261591
0.80917
-0.082342
H
1.269939
1.344032
-1.038749
H
1.274623
1.54757
0.72588
Cl
-2.775451
-0.152828
-0.02209
Cl
2.775464
-0.152841
0.021215
- 111 -
TABLE 103: Cartesian Coordinates CH2ClCOCH2Cl+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.268808
0.009772
0
C
-0.216311
0.942353
1.236147
H
0.681125
1.563523
1.24168
H
-1.094993
1.591257
1.251273
C
-0.216311
0.942353
-1.236147
H
-1.094993
1.591257
-1.251273
H
0.681125
1.563523
-1.24168
O
0.750134
-0.960259
0
O
-1.429775
-0.78001
0
H
-2.233217
-0.208519
0
C
2.108193
-0.515319
0
H
2.350058
0.067367
-0.896357
H
2.350058
0.067367
0.896357
Cl
-0.216311
0.024575
2.797936
H
2.71198
-1.424124
0
Cl
-0.216311
0.024575
-2.797936
- 112 -
TABLE 104: Cartesian Coordinates CHCl2COCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.221458
0.005954
-0.183616
O
-2.021854
0.227829
-1.074493
C
0.27463
0.048161
-0.555523
H
0.389197
0.144371
-1.637809
C
-1.618882
-0.309045
1.232646
H
-1.675016
-1.398761
1.345798
H
-0.889841
0.062067
1.956953
H
-2.606561
0.111027
1.431731
Cl
1.113721
-1.461593
-0.047979
Cl
1.024591
1.507961
0.197286
- 113 -
TABLE 105: Cartesian Coordinates CHCl2COCH3+MeOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.662554
-0.362134
0.05722
C
-0.714448
0.103121
-0.514465
H
-0.694895
0.110228
-1.606809
C
1.008185
-1.768333
-0.451075
H
0.289931
-2.50735
-0.089765
H
1.014042
-1.789444
-1.544874
H
1.997643
-2.053065
-0.086336
O
1.547291
0.613912
-0.437983
O
0.691088
-0.286939
1.466566
H
0.263736
-1.068317
1.880471
C
2.938158
0.451844
-0.126787
H
3.407865
1.40289
-0.383996
H
3.081989
0.250135
0.938345
H
3.393713
-0.3448
-0.725542
Cl
-2.043319
-1.022128
-0.027342
Cl
-1.134784
1.777243
0.003841
- 114 -
6.2. In Ethanol
- 115 -
TABLE 106: Cartesian Coordinates H2CO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0
0
-0.535755
O
0
0
0.680551
H
0.942719
0
-1.114939
H
-0.942719
0
-1.114939
- 116 -
TABLE 107: Cartesian Coordinates H2CO+EtOH
X
(Å)
Y
(Å)
C
-1.301463
-0.535133
0.231955
H
-1.787144
-1.449525
-0.115958
H
-1.300664
-0.491428
1.331839
O
0.023103
-0.606224
-0.247246
O
-2.043589
0.546501
-0.299769
H
-1.944965
1.344004
0.262377
C
0.916348
0.371337
0.308544
H
0.616969
1.376637
-0.019485
H
0.84789
0.335985
1.407162
C
2.329379
0.062728
-0.154162
H
3.025307
0.802724
0.255383
H
2.643426
-0.930396
0.183193
H
2.397483
0.096192
-1.246414
Atom type
- 117 -
Z
(Å)
TABLE 108: Cartesian Coordinates CH3CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.224739
0.402765
0.000061
O
-1.240226
-0.277299
-0.000017
H
-0.304982
1.511538
-0.000059
C
1.166948
-0.152452
-0.000027
H
1.162333
-1.244686
-0.000172
H
1.705597
0.225044
-0.879126
H
1.705606
0.22462
0.87929
- 118 -
TABLE 109: Cartesian Coordinates CH3CHO +ETOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.995827
0.040446
0.306345
H
-0.932394
0.20855
1.394812
O
0.265223
-0.409647
-0.160022
O
-1.392
1.252149
-0.325642
H
-1.103394
2.02169
0.209044
C
1.382039
0.37998
0.269216
H
1.319617
1.384747
-0.17181
H
1.349665
0.487218
1.365048
C
2.663916
-0.309813
-0.165447
H
3.531165
0.280616
0.149223
H
2.743375
-1.305756
0.282488
H
2.698556
-0.416066
-1.254679
C
-2.015075
-1.030601
-0.032078
H
-1.726949
-1.985671
0.415675
H
-2.999581
-0.742152
0.345666
H
-2.076168
-1.153268
-1.118371
- 119 -
TABLE 110: Cartesian Coordinates CH3CH2CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.776337
-0.254693
0.284493
O
1.831536
-0.021899
-0.287289
H
0.698277
-1.139937
0.954916
C
-0.467345
0.579958
0.161339
H
-0.298679
1.372655
-0.57522
H
-0.620045
1.056257
1.14301
C
-1.703923
-0.270177
-0.182263
H
-1.853728
-1.06971
0.551584
H
-2.60171
0.354479
-0.185755
H
-1.606821
-0.729087
-1.171646
- 120 -
TABLE 111: Cartesian Coordinates CH3CH2CHO +ETOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.502612
0.176087
0.197499
H
-0.505668
0.264587
1.297961
O
0.740467
-0.368647
-0.214888
O
-0.72521
1.45904
-0.371387
H
-0.42469
2.160209
0.24356
C
1.892714
0.27598
0.34333
H
1.944516
1.316345
-0.006616
H
1.802486
0.289915
1.441075
C
3.134174
-0.488387
-0.084449
H
4.028385
-0.013308
0.333085
H
3.096793
-1.524157
0.268684
H
3.228446
-0.497742
-1.175325
C
-1.595733
-0.769626
-0.282184
H
-1.325981
-1.782462
0.038499
H
-1.585517
-0.763676
-1.379898
C
-2.986604
-0.401165
0.242229
H
-3.277375
0.603093
-0.080746
H
-3.737667
-1.10726
-0.126876
H
-3.017414
-0.426017
1.338239
- 121 -
TABLE 112: Cartesian Coordinates CH3CH2CH2CHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-1.454765
0.240411
0.27196
O
-2.441721
-0.136154
-0.344558
H
-1.516572
1.157877
0.898612
C
-0.120451
-0.44775
0.254998
H
-0.169945
-1.32064
-0.405775
H
0.066037
-0.804111
1.281298
C
1.021508
0.507312
-0.152445
H
1.004495
1.391897
0.497948
H
0.84435
0.864944
-1.174984
C
2.396309
-0.164908
-0.072144
H
3.188481
0.529499
-0.371522
H
2.61198
-0.501985
0.948472
H
2.44934
-1.038641
-0.731802
- 122 -
TABLE 113: Cartesian Coordinates CH3CH2CH2CHO +ETOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.063741
0.372152
0.217785
H
0.102768
0.518376
1.311147
O
1.207772
-0.363228
-0.187926
O
0.0056
1.642026
-0.418278
H
0.427806
2.324273
0.144156
C
2.452937
0.128182
0.324644
H
2.639102
1.142551
-0.055162
H
2.395614
0.181338
1.423362
C
3.564777
-0.81108
-0.110987
H
4.526751
-0.455017
0.273106
H
3.394043
-1.822997
0.270845
H
3.627889
-0.859003
-1.203066
C
-1.160925
-0.43651
-0.188704
H
-1.023323
-1.460626
0.179877
H
-1.180749
-0.487705
-1.286098
C
-2.482974
0.133892
0.33823
H
-2.602219
1.163091
-0.020711
H
-2.443196
0.187903
1.435462
C
-3.695299
-0.70351
-0.08622
H
-3.615705
-1.733847
0.281057
H
-4.626822
-0.280598
0.305772
H
-3.782479
-0.746876
-1.178595
- 123 -
TABLE 114: Cartesian Coordinates (CH3)2CHCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0.992332
-0.010539
0.36408
O
2.081507
-0.003271
-0.190458
H
0.941455
-0.023932
1.477358
C
-0.339486
-0.000218
-0.343955
C
-1.108441
1.279292
0.045154
C
-1.129517
-1.2676
0.041438
H
-0.14208
0.000331
-1.424275
H
-0.567799
2.181801
-0.25845
H
-2.086283
1.286656
-0.447332
H
-1.276725
1.32676
1.127651
H
-0.603819
-2.17829
-0.264046
H
-1.298921
-1.314843
1.123777
H
-2.107216
-1.25792
-0.451322
- 124 -
TABLE 115: Cartesian Coordinates (CH3)2CHCHO +ETOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.484054
0.332649
-0.331416
C
-0.286285
0.467456
0.194329
H
1.438566
0.27401
-1.429967
H
-0.275587
0.467475
1.299077
C
-2.103018
-0.301933
0.348194
H
-2.288562
-1.354171
0.089473
H
-1.989297
-0.236833
1.441852
O
-0.896568
0.148934
-0.277873
O
-0.382697
1.809891
-0.267962
H
-0.032563
2.424695
0.409469
C
1.396481
1.807859
0.088691
H
2.254345
2.365535
-0.303033
H
0.481353
2.276977
-0.280167
H
1.410534
1.904057
1.182316
C
-2.806829
0.290606
0.139076
H
-2.901411
1.328635
-0.189538
H
3.655861
0.275855
-0.25886
H
-2.880868
0.271866
1.234389
C
-3.253744
0.570917
-0.123216
H
-4.18888
0.240126
0.341506
H
-3.084408
1.618377
0.1464
H
-3.370299
0.507816
-1.210185
- 125 -
TABLE 116: Cartesian Coordinates (CH3)3CCHO
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.036373
-0.643422
-0.000015
O
2.113929
-0.070201
-0.000023
H
1.004036
-1.757157
-0.000188
C
-0.326194
0.027726
-0.000049
C
-1.06975
-0.466775
1.264519
C
-1.071403
-0.470351
-1.262207
H
-0.572956
-0.12313
2.178411
H
-2.092703
-0.07493
1.264667
H
-1.128472
-1.560722
1.294921
H
-0.574918
-0.130577
-2.177726
H
-1.131417
-1.564322
-1.288675
H
-2.093861
-0.077239
-1.263001
C
-0.20202
1.555902
-0.002228
H
0.33779
1.910615
0.881412
H
0.336621
1.908203
-0.887551
H
-1.197593
2.012385
-0.002201
- 126 -
TABLE 117: Cartesian Coordinates (CH3)3CCHO +ETOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.34722
-0.279552
-0.008746
C
0.075999
0.535781
-0.343366
H
-0.015962
0.63638
-1.439577
C
-2.309003
0.318144
-0.33074
H
-2.487414
1.340239
0.032558
H
-2.289753
0.349329
-1.432263
O
-1.049814
-0.158516
0.150377
O
0.166
1.837097
0.227828
H
-0.206022
2.496438
-0.392739
C
1.226876
-1.676031
-0.650453
H
2.145674
-2.248662
-0.47933
H
0.386951
-2.234851
-0.229825
H
1.076945
-1.602419
-1.734897
C
2.567054
0.446624
-0.609234
H
2.700151
1.436096
-0.162975
H
3.476922
-0.13728
-0.429966
H
2.460291
0.573155
-1.693938
C
1.520366
-0.416065
1.515788
H
0.667945
-0.936241
1.962813
H
2.428211
-0.988046
1.74015
H
1.610891
0.565643
1.991175
C
-3.402035
-0.616715
0.159388
H
-4.378764
-0.271315
-0.196518
H
-3.238773
-1.634383
-0.209805
H
-3.425644
-0.645854
1.253669
- 127 -
TABLE 118: Cartesian Coordinates CH3ClCOCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-0.928407
0.183888
-0.021299
O
-0.790756
1.394292
-0.025291
C
-2.281943
-0.486309
0.040032
H
-2.333831
-1.354389
-0.625522
H
-2.450508
-0.848941
1.062425
C
0.246071
-0.786056
-0.065599
H
0.174152
-1.496658
0.764179
H
0.210241
-1.350587
-1.003717
Cl
1.857334
0.011458
0.029462
H
-3.063015
0.232315
-0.214697
- 128 -
TABLE 119: Cartesian Coordinates CH3ClCOCH3+ETOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
-2.369123
0.291242
-0.005887
C
-3.51921
-0.699802
-0.05754
H
-2.330417
0.796253
0.965598
H
-2.482616
1.048774
-0.791818
H
-3.554922
-1.207948
-1.026825
H
-3.419543
-1.455767
0.727862
H
-4.467949
-0.172214
0.088441
O
-1.146139
-0.444634
-0.212922
C
0.071048
0.226145
0.039006
O
0.128514
0.457082
1.443394
H
0.875095
1.047912
1.676249
C
1.098605
-0.844278
-0.381281
H
1.045432
-1.036161
-1.453683
H
0.916291
-1.759511
0.182421
C
0.21218
1.53021
-0.750065
H
1.205288
1.961988
-0.59714
H
0.078288
1.342416
-1.819714
H
-0.52939
2.261364
-0.420103
Cl
2.814379
-0.34987
-0.02591
- 129 -
TABLE 120: Cartesian Coordinates CH2ClCOCH2Cl
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
0
0
0.042376
O
0
0
1.253363
C
0.075916
-1.262098
-0.810446
H
-0.747149
-1.280546
-1.532198
H
1.020865
-1.265568
-1.365015
C
-0.075916
1.262098
-0.810446
H
0.747149
1.280546
-1.532198
H
-1.020865
1.265568
-1.365015
Cl
0
2.775709
0.154077
Cl
0
-2.775709
0.154077
- 130 -
TABLE 121: Cartesian Coordinates CH2ClCOCH2Cl +ETOH
X
(Å)
Y
(Å)
C
-2.386624
-0.313943
0.275161
C
-3.540689
-0.79819
-0.584424
H
-2.345584
-0.857664
1.224608
H
-2.486865
0.759252
0.481153
H
-3.570177
-0.262074
-1.538451
H
-3.453135
-1.869893
-0.788771
H
-4.486842
-0.621736
-0.061884
O
-1.165404
-0.545247
-0.464175
C
0.048519
-0.430061
0.224244
O
0.084543
-1.453949
1.208595
H
0.83854
-1.338675
1.830216
C
1.078808
-0.683515
-0.891388
H
1.038987
0.100193
-1.647241
H
0.878339
-1.658503
-1.335696
C
0.228981
0.91508
0.955915
H
1.218297
0.969659
1.412909
H
-0.533147
1.032832
1.72618
Cl
2.786286
-0.728423
-0.271649
Cl
0.094568
2.352184
-0.148083
Atom type
- 131 -
Z
(Å)
TABLE 122: Cartesian Coordinates CHCl2COCH3
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
1.086213
-0.50863
-0.083459
O
1.07249
-1.359829
-0.948567
C
2.347044
0.03584
0.535269
H
2.300832
1.120957
0.664492
H
2.459811
-0.407409
1.534
C
-0.229839
0.083361
0.480261
H
-0.168951
0.257426
1.559175
Cl
-1.63547
-0.977216
0.187829
H
3.207417
-0.239038
-0.076879
Cl
-0.45862
1.711526
-0.286928
- 132 -
TABLE 123: Cartesian Coordinates CHCl2COCH3+ETOH
Atom type
X
(Å)
Y
(Å)
Z
(Å)
C
2.59923
-0.384038
0.092665
C
3.626087
0.673917
-0.271591
H
2.590196
-0.567944
1.171623
H
2.822626
-1.326746
-0.422678
H
3.629036
0.862779
-1.34974
H
3.416005
1.615024
0.245477
H
4.625039
0.333199
0.020356
O
1.307112
0.106791
-0.319917
C
0.173897
-0.612372
0.092938
O
0.151013
-0.608201
1.505627
H
-0.555698
-1.190114
1.859852
C
-0.997427
0.227785
-0.509712
H
-0.91342
0.270443
-1.597844
C
0.15409
-2.040159
-0.471072
H
-0.74635
-2.575857
-0.164098
H
1.01947
-2.588752
-0.093144
H
0.19656
-2.020676
-1.563805
Cl
-2.606198
-0.517895
-0.148236
Cl
-0.986962
1.930196
0.078174
- 133 -