Reduction formula for point group Cs
Characters for molecular motions
Motion |
E |
h |
Cartesian 3N |
72 |
24 |
Translation (x,y,z) |
3 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
Vibration |
66 |
24 |
Decomposition into Irreducible representations
Motion |
A' |
A'' |
Total |
Cartesian 3N |
48 |
24 |
72 |
Translation (x,y,z) |
2 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
Vibration |
45 |
21 |
66 |
Molecule Parameter
Number of Atoms (N) |
24 |
Number of internal coordinates |
66 |
Number of independant internal coordinates |
45 |
Number of vibrational modes |
66 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A' |
A'' |
Total |
Linear (IR) |
45 |
21 |
66 / 0 |
Quadratic (Raman) |
45 |
21 |
66 / 0 |
IR + Raman |
45 |
21 |
66 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
h |
linear |
1 |
66 |
24 |
quadratic |
2 |
2.211 |
321 |
cubic |
3 |
50.116 |
3.104 |
quartic |
4 |
864.501 |
24.081 |
quintic |
5 |
12.103.014 |
158.424 |
sextic |
6 |
143.218.999 |
914.641 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A' |
A'' |
linear |
1 |
45 |
21 |
quadratic |
2 |
1.266 |
945 |
cubic |
3 |
26.610 |
23.506 |
quartic |
4 |
444.291 |
420.210 |
quintic |
5 |
6.130.719 |
5.972.295 |
sextic |
6 |
72.066.820 |
71.152.179 |
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