Reduction formula for point group Cs
Characters for molecular motions
| Motion |
E |
 h |
| Cartesian 3N |
54 |
6 |
| Translation (x,y,z) |
3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
| Vibration |
48 |
6 |
Decomposition into Irreducible representations
| Motion |
A' |
A'' |
Total |
| Cartesian 3N |
30 |
24 |
54 |
| Translation (x,y,z) |
2 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
| Vibration |
27 |
21 |
48 |
Molecule Parameter
| Number of Atoms (N) |
18 |
| Number of internal coordinates |
48 |
| Number of independant internal coordinates |
27 |
| Number of vibrational modes |
48 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A' |
A'' |
Total |
| Linear (IR) |
27 |
21 |
48 / 0 |
| Quadratic (Raman) |
27 |
21 |
48 / 0 |
| IR + Raman |
27 |
21 |
48 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
h |
| linear |
1 |
48 |
6 |
| quadratic |
2 |
1.176 |
42 |
| cubic |
3 |
19.600 |
182 |
| quartic |
4 |
249.900 |
798 |
| quintic |
5 |
2.598.960 |
2.814 |
| sextic |
6 |
22.957.480 |
9.730 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A' |
A'' |
| linear |
1 |
27 |
21 |
| quadratic |
2 |
609 |
567 |
| cubic |
3 |
9.891 |
9.709 |
| quartic |
4 |
125.349 |
124.551 |
| quintic |
5 |
1.300.887 |
1.298.073 |
| sextic |
6 |
11.483.605 |
11.473.875 |
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