Reduction formula for point group Cs
Characters for molecular motions
| Motion |
E |
 h |
| Cartesian 3N |
156 |
4 |
| Translation (x,y,z) |
3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
| Vibration |
150 |
4 |
Decomposition into Irreducible representations
| Motion |
A' |
A'' |
Total |
| Cartesian 3N |
80 |
76 |
156 |
| Translation (x,y,z) |
2 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
| Vibration |
77 |
73 |
150 |
Molecule Parameter
| Number of Atoms (N) |
52 |
| Number of internal coordinates |
150 |
| Number of independant internal coordinates |
77 |
| Number of vibrational modes |
150 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A' |
A'' |
Total |
| Linear (IR) |
77 |
73 |
150 / 0 |
| Quadratic (Raman) |
77 |
73 |
150 / 0 |
| IR + Raman |
77 |
73 |
150 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
h |
| linear |
1 |
150 |
4 |
| quadratic |
2 |
11.325 |
83 |
| cubic |
3 |
573.800 |
312 |
| quartic |
4 |
21.947.850 |
3.466 |
| quintic |
5 |
675.993.780 |
12.320 |
| sextic |
6 |
17.463.172.650 |
97.174 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A' |
A'' |
| linear |
1 |
77 |
73 |
| quadratic |
2 |
5.704 |
5.621 |
| cubic |
3 |
287.056 |
286.744 |
| quartic |
4 |
10.975.658 |
10.972.192 |
| quintic |
5 |
338.003.050 |
337.990.730 |
| sextic |
6 |
8.731.634.912 |
8.731.537.738 |
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