Grading Rubric CHEM 1211K Exp 7. Molecular Orbital of Simple Molecules
Fall 2012
URL for access to GT's WebMO: http://vergil.chemistry.gatech.edu/~webmo/cgi-bin/login.cgi
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I. Cover Page (5 pts)
II. Data/Results (55 pts)
PART A. Molecules that have lone pairs on central atom: SF4 , ClF3 or IF5 OMIT XeF2 and XeF4
NOTE: IF5 WILL NOT RUN UNDER THE DEFAULT CONDITIONS. (too heavy an atom) USE THE
BASIS SET 3-21G INSTEAD.
Table 1. Data from Molecular Orbital Calculations for SF4 , ClF3 or IF5
Molecule
Image of
Optimized
Geometry
Partial
Charges
Dipole
Moment
(only 4 sig.
(debye)
figs past
(9 pts-3 pt per row)
Bond
Length
(Å)
Bond Angles
(degrees)
decimal)
Figure 1,2,3. Electrostatic Potential Plots for SF4 , ClF3 or IF5 (3 pts-1 pt per image)
PART B. Molecules that have Lewis resonance Structures NO2-,NO3-and O3 OMIT SO4-
-
Table 2. Data from Molecular Orbital Calculations for NO2 , NO3 and O3 (9pts-3pt per row)
Molecule
ESP Image
Partial
Charges
Dipole
Moment
(only 4 sig.
(debye)
Bond
Length
(Å)
Bond Angles
figs past
decimal)
PART C. Carbon-Carbon Bond Lengths
Table 3. Bond Strength and Bond Length for Simple Carbon Compounds (3 pts)
Plot 1. Bond Length vs. Bond Strength for Simple Carbon Compounds (5 pts)
1
(degrees)
PART D. Molecular Orbitals for F2 and N2 OMIT O2 and HF.
Table 4. Molecular Orbital Data for Nitrogen (5pts)
Table 3. Molecular Orbital Data for Fluorine(5pts)
Orbital
#
Fluorine, F2
# e's
Orbital
in
Name
orbital
Energy
(Hartrees)
10
9
8
7
6
5
4
3
2
1
Figure 4. Molecular Orbitals Images for Fluorine arranged by Increasing Energy Levels (Label the orbitalscan be handwritten) (10pts)
Figure 5. ESP Plot for Fluorine (2 pts)
Table 5. Electron Configuration Data for F2 and N2 (4 pts-2pts per row)
Molecule
#
bonding
e's
Molecular Electron Configuration (can be
hand-written)
# antibonding
e's
Bond
Order
III. DISCUSSION (25 pts)
Part A. Discuss how well the molecular orbital solutions for the three molecules correlate with VSPER
theory, citing your actual data. What do the ESP plots tell you about electron density?
Part B. Discuss whether molecular orbital solutions for the three molecules gave results that correlate with
the concept of resonance structures.
Part C. Discuss how adding extra electron density affects bond length.
Part D. Discuss shape of MO's in general, bonding vs. antibonding e' density, differences in MO's for F2
vs N2?
2