Reduction formula for point group C2h
Characters for molecular motions
| Motion |
E |
C2 (z) |
i |
 h |
| Cartesian 3N |
48 |
-4 |
0 |
4 |
| Translation (x,y,z) |
3 |
-1 |
-3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
3 |
-1 |
| Vibration |
42 |
-2 |
0 |
4 |
Decomposition into Irreducible representations
| Motion |
Ag |
Bg |
Au |
Bu |
Total |
| Cartesian 3N |
12 |
12 |
10 |
14 |
48 |
| Translation (x,y,z) |
0 |
0 |
1 |
2 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
0 |
0 |
3 |
| Vibration |
11 |
10 |
9 |
12 |
42 |
Molecule Parameter
| Number of Atoms (N) |
16 |
| Number of internal coordinates |
42 |
| Number of independant internal coordinates |
11 |
| Number of vibrational modes |
42 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Bg |
Au |
Bu |
Total |
| Linear (IR) |
11 |
10 |
9 |
12 |
21 / 21 |
| Quadratic (Raman) |
11 |
10 |
9 |
12 |
21 / 21 |
| IR + Raman |
- |
- |
- |
- |
0* / 0 |
* Center of inversion: Mutual Exclusion Principle
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C2 (z) |
i |
h |
| linear |
1 |
42 |
-2 |
0 |
4 |
| quadratic |
2 |
903 |
23 |
21 |
29 |
| cubic |
3 |
13.244 |
-44 |
0 |
96 |
| quartic |
4 |
148.995 |
275 |
231 |
415 |
| quintic |
5 |
1.370.754 |
-506 |
0 |
1.196 |
| sextic |
6 |
10.737.573 |
2.277 |
1.771 |
3.979 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
Ag |
Bg |
Au |
Bu |
| linear |
1 |
11 |
10 |
9 |
12 |
| quadratic |
2 |
244 |
218 |
219 |
222 |
| cubic |
3 |
3.324 |
3.298 |
3.276 |
3.346 |
| quartic |
4 |
37.479 |
37.134 |
37.156 |
37.226 |
| quintic |
5 |
342.861 |
342.516 |
342.263 |
343.114 |
| sextic |
6 |
2.686.400 |
2.683.272 |
2.683.525 |
2.684.376 |
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