Reduction formula for point group Cs
Characters for molecular motions
| Motion |
E |
 h |
| Cartesian 3N |
84 |
6 |
| Translation (x,y,z) |
3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
| Vibration |
78 |
6 |
Decomposition into Irreducible representations
| Motion |
A' |
A'' |
Total |
| Cartesian 3N |
45 |
39 |
84 |
| Translation (x,y,z) |
2 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
| Vibration |
42 |
36 |
78 |
Molecule Parameter
| Number of Atoms (N) |
28 |
| Number of internal coordinates |
78 |
| Number of independant internal coordinates |
42 |
| Number of vibrational modes |
78 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A' |
A'' |
Total |
| Linear (IR) |
42 |
36 |
78 / 0 |
| Quadratic (Raman) |
42 |
36 |
78 / 0 |
| IR + Raman |
42 |
36 |
78 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
h |
| linear |
1 |
78 |
6 |
| quadratic |
2 |
3.081 |
57 |
| cubic |
3 |
82.160 |
272 |
| quartic |
4 |
1.663.740 |
1.548 |
| quintic |
5 |
27.285.336 |
6.264 |
| sextic |
6 |
377.447.148 |
27.420 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A' |
A'' |
| linear |
1 |
42 |
36 |
| quadratic |
2 |
1.569 |
1.512 |
| cubic |
3 |
41.216 |
40.944 |
| quartic |
4 |
832.644 |
831.096 |
| quintic |
5 |
13.645.800 |
13.639.536 |
| sextic |
6 |
188.737.284 |
188.709.864 |
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