Reduction formula for point group Cs
Characters for molecular motions
Motion |
E |
h |
Cartesian 3N |
18 |
6 |
Translation (x,y,z) |
3 |
1 |
Rotation (Rx,Ry)* |
2 |
0 |
Vibration |
13 |
5 |
* Linear molecule
Decomposition into Irreducible representations
Motion |
A' |
A'' |
Total |
Cartesian 3N |
12 |
6 |
18 |
Translation (x,y,z) |
2 |
1 |
3 |
Rotation (Rx,Ry)* |
1 |
1 |
2 |
Vibration |
9 |
4 |
13 |
* Linear molecule
Molecule Parameter
Number of Atoms (N) |
6 |
Number of internal coordinates |
13 |
Number of independant internal coordinates |
9 |
Number of vibrational modes |
13 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A' |
A'' |
Total |
Linear (IR) |
9 |
4 |
13 / 0 |
Quadratic (Raman) |
9 |
4 |
13 / 0 |
IR + Raman |
9 |
4 |
13 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
h |
linear |
1 |
13 |
5 |
quadratic |
2 |
91 |
19 |
cubic |
3 |
455 |
55 |
quartic |
4 |
1.820 |
140 |
quintic |
5 |
6.188 |
316 |
sextic |
6 |
18.564 |
660 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A' |
A'' |
linear |
1 |
9 |
4 |
quadratic |
2 |
55 |
36 |
cubic |
3 |
255 |
200 |
quartic |
4 |
980 |
840 |
quintic |
5 |
3.252 |
2.936 |
sextic |
6 |
9.612 |
8.952 |
Literature
- J.K.G. Watson, J. Mol. Spec. 41 229 (1972)
The Numbers of Structural Parameters and Potential Constants of Molecules
- X.F. Zhou, P. Pulay. J. Comp. Chem. 10 No. 7, 935-938 (1989)
Characters for Symmetric and Antisymmetric Higher Powers of Representations:
Application to the Number of Anharmonic Force Constants in Symmetrical Molecules
Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement