Reduction formula for point group Cs
Characters for molecular motions
| Motion |
E |
 h |
| Cartesian 3N |
33 |
7 |
| Translation (x,y,z) |
3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
| Vibration |
27 |
7 |
Decomposition into Irreducible representations
| Motion |
A' |
A'' |
Total |
| Cartesian 3N |
20 |
13 |
33 |
| Translation (x,y,z) |
2 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
| Vibration |
17 |
10 |
27 |
Molecule Parameter
| Number of Atoms (N) |
11 |
| Number of internal coordinates |
27 |
| Number of independant internal coordinates |
17 |
| Number of vibrational modes |
27 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A' |
A'' |
Total |
| Linear (IR) |
17 |
10 |
27 / 0 |
| Quadratic (Raman) |
17 |
10 |
27 / 0 |
| IR + Raman |
17 |
10 |
27 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
h |
| linear |
1 |
27 |
7 |
| quadratic |
2 |
378 |
38 |
| cubic |
3 |
3.654 |
154 |
| quartic |
4 |
27.405 |
545 |
| quintic |
5 |
169.911 |
1.687 |
| sextic |
6 |
906.192 |
4.784 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A' |
A'' |
| linear |
1 |
17 |
10 |
| quadratic |
2 |
208 |
170 |
| cubic |
3 |
1.904 |
1.750 |
| quartic |
4 |
13.975 |
13.430 |
| quintic |
5 |
85.799 |
84.112 |
| sextic |
6 |
455.488 |
450.704 |
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