Structure Data of Free Polyatomic Molecules
739
MW
C6H9NO
r0
N...O
Atom
O
Atom
C(1)
C(2)
C(3)
C(4)
C(5)
C(6)
H(2)
H(3)
H(4)
H(5)
H(6)
N
H(a)
H(b)
H
O
H
Aniline – water (1/1)
Benzenamine – water (1/1)
(weakly bound complex)
Å a)
3.03(1)
|as| [Å]
3.3169
a0 [Å]
–0.211
0.420
1.667
2.302
1.667
0.420
–0.070
2.145
3.268
2.145
–0.070
–1.465
–1.732
–1.732
–2.735
–3.322
–2.737
θ0
b
α )
|bs| [Å]
0.0
b0 [Å]
0.0
–1.206
–1.202
0.0
1.202
1.206
–2.140
–2.144
0.0
2.145
2.140
0.0
0.663
–0.663
0.0
0.0
0.0
deg a)
101.31(50)
Cs
(effective symmetry class)
(large-amplitude motion)
NH2
. H2O
|cs| [Å]
1.1366
c0 [Å]
0.628
0.313
–0.310
–0.626
–0.309
0.313
0.557
–0.548
–1.108
–0.548
0.557
1.254
1.955
1.955
–0.382
–1.138
–1.896
Assuming a linear hydrogen N...H–O bond and that the water molecule was located in the
symmetry plane of aniline, two structures were possible, but one of them is supported by
ab initio calculations. The free water proton is directed toward the aniline ring.
a
) Uncertainties were not estimated in the original paper.
) See figure for the definition.
b
Spoerel, U., Stahl, W.: J. Mol. Spectrosc. 190 (1998) 278.
Landolt-Börnstein
New Series II/28D