© 1998-9 Rainer Glaser. All rights reserved.
The University of Missouri at Columbia
Chemistry 412 - Computational Organic Chemistry - FS99

Specific Exercise
on Geometry Definition

Write down a z-matrix for the following molecules and provide reasonable estimates for all variables. In all cases, be sure that the z-matrix reflects the desired symmetry of the molecule.

1. Methane, CH4 in Td-symmetry
2. Chloromethane, CH3Cl, in C3v-symmetry
3. Dichloromethane, CH2Cl2, in C2v-symmetry
4. Cis and trans 1,2-dichlorethene, C2H2Cl2, both planar
5. 1,1-Dichloroethene, C2H2Cl2, planar
6. Cis, trans, and gauche butadiene, H2C=CH-CH=CH2, best symmetries?
7. Phosphane, PH3, in C3v-symmetry
8. Diphosphane, P2H4, in C2-symmetry
9. Diphosphane, P2H4, in D2h-symmetry
10. Diphosphane, P2H4, in Cs-symmetry