Reduction formula for point group S6
Characters for molecular motions
| Motion |
E |
C3(z) |
(C3)2 |
i |
(S6)5 |
S6 |
| Cartesian 3N |
324 |
0 |
0 |
0 |
0 |
0 |
| Translation (x,y,z) |
3 |
0 |
0 |
-3 |
0 |
0 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
3 |
0 |
0 |
| Vibration |
318 |
0 |
0 |
0 |
0 |
0 |
Decomposition into Irreducible representations
| Motion |
Ag |
Eg |
Au |
Eu |
Total |
| Cartesian 3N |
54 |
54 |
54 |
54 |
216 |
| Translation (x,y,z) |
0 |
0 |
1 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
1 |
0 |
0 |
2 |
| Vibration |
53 |
53 |
53 |
53 |
212 |
Molecule Parameter
| Number of Atoms (N) |
108 |
| Number of internal coordinates |
318 |
| Number of independant internal coordinates |
53 |
| Number of vibrational modes |
212 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Eg |
Au |
Eu |
Total |
| Linear (IR) |
53 |
53 |
53 |
53 |
106 / 106 |
| Quadratic (Raman) |
53 |
53 |
53 |
53 |
106 / 106 |
| IR + Raman |
- |
- |
- |
- |
0* / 0 |
* Center of inversion: Mutual Exclusion Principle
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C3(z) |
(C3)2 |
i |
(S6)5 |
S6 |
| linear |
1 |
318 |
0 |
0 |
0 |
0 |
0 |
| quadratic |
2 |
50.721 |
0 |
0 |
159 |
0 |
0 |
| cubic |
3 |
5.410.240 |
106 |
106 |
0 |
0 |
0 |
| quartic |
4 |
434.171.760 |
0 |
0 |
12.720 |
0 |
0 |
| quintic |
5 |
27.960.661.344 |
0 |
0 |
0 |
0 |
0 |
| sextic |
6 |
1.505.215.602.352 |
5.671 |
5.671 |
682.640 |
53 |
53 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
Ag |
Eg |
Au |
Eu |
| linear |
1 |
53 |
53 |
53 |
53 |
| quadratic |
2 |
8.480 |
8.480 |
8.427 |
8.427 |
| cubic |
3 |
901.742 |
901.689 |
901.742 |
901.689 |
| quartic |
4 |
72.364.080 |
72.364.080 |
72.359.840 |
72.359.840 |
| quintic |
5 |
4.660.110.224 |
4.660.110.224 |
4.660.110.224 |
4.660.110.224 |
| sextic |
6 |
250.869.382.740 |
250.869.379.878 |
250.869.155.158 |
250.869.152.349 |
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