Reduction formula for point group Cs
Characters for molecular motions
Motion |
E |
h |
Cartesian 3N |
48 |
16 |
Translation (x,y,z) |
3 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
Vibration |
42 |
16 |
Decomposition into Irreducible representations
Motion |
A' |
A'' |
Total |
Cartesian 3N |
32 |
16 |
48 |
Translation (x,y,z) |
2 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
Vibration |
29 |
13 |
42 |
Molecule Parameter
Number of Atoms (N) |
16 |
Number of internal coordinates |
42 |
Number of independant internal coordinates |
29 |
Number of vibrational modes |
42 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A' |
A'' |
Total |
Linear (IR) |
29 |
13 |
42 / 0 |
Quadratic (Raman) |
29 |
13 |
42 / 0 |
IR + Raman |
29 |
13 |
42 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
h |
linear |
1 |
42 |
16 |
quadratic |
2 |
903 |
149 |
cubic |
3 |
13.244 |
1.024 |
quartic |
4 |
148.995 |
5.735 |
quintic |
5 |
1.370.754 |
27.568 |
sextic |
6 |
10.737.573 |
117.483 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A' |
A'' |
linear |
1 |
29 |
13 |
quadratic |
2 |
526 |
377 |
cubic |
3 |
7.134 |
6.110 |
quartic |
4 |
77.365 |
71.630 |
quintic |
5 |
699.161 |
671.593 |
sextic |
6 |
5.427.528 |
5.310.045 |
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