Reduction formula for point group Cs
Characters for molecular motions
| Motion |
E |
 h |
| Cartesian 3N |
120 |
12 |
| Translation (x,y,z) |
3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
| Vibration |
114 |
12 |
Decomposition into Irreducible representations
| Motion |
A' |
A'' |
Total |
| Cartesian 3N |
66 |
54 |
120 |
| Translation (x,y,z) |
2 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
| Vibration |
63 |
51 |
114 |
Molecule Parameter
| Number of Atoms (N) |
40 |
| Number of internal coordinates |
114 |
| Number of independant internal coordinates |
63 |
| Number of vibrational modes |
114 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A' |
A'' |
Total |
| Linear (IR) |
63 |
51 |
114 / 0 |
| Quadratic (Raman) |
63 |
51 |
114 / 0 |
| IR + Raman |
63 |
51 |
114 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
h |
| linear |
1 |
114 |
12 |
| quadratic |
2 |
6.555 |
129 |
| cubic |
3 |
253.460 |
976 |
| quartic |
4 |
7.413.705 |
6.669 |
| quintic |
5 |
174.963.438 |
38.844 |
| sextic |
6 |
3.470.108.187 |
208.845 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A' |
A'' |
| linear |
1 |
63 |
51 |
| quadratic |
2 |
3.342 |
3.213 |
| cubic |
3 |
127.218 |
126.242 |
| quartic |
4 |
3.710.187 |
3.703.518 |
| quintic |
5 |
87.501.141 |
87.462.297 |
| sextic |
6 |
1.735.158.516 |
1.734.949.671 |
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