Reduction formula for point group C2h
Characters for molecular motions
| Motion |
E |
C2 (z) |
i |
 h |
| Cartesian 3N |
75 |
-1 |
-3 |
1 |
| Translation (x,y,z) |
3 |
-1 |
-3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
3 |
-1 |
| Vibration |
69 |
1 |
-3 |
1 |
Decomposition into Irreducible representations
| Motion |
Ag |
Bg |
Au |
Bu |
Total |
| Cartesian 3N |
18 |
18 |
19 |
20 |
75 |
| Translation (x,y,z) |
0 |
0 |
1 |
2 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
0 |
0 |
3 |
| Vibration |
17 |
16 |
18 |
18 |
69 |
Molecule Parameter
| Number of Atoms (N) |
25 |
| Number of internal coordinates |
69 |
| Number of independant internal coordinates |
17 |
| Number of vibrational modes |
69 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Bg |
Au |
Bu |
Total |
| Linear (IR) |
17 |
16 |
18 |
18 |
36 / 33 |
| Quadratic (Raman) |
17 |
16 |
18 |
18 |
33 / 36 |
| 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 |
69 |
1 |
-3 |
1 |
| quadratic |
2 |
2.415 |
35 |
39 |
35 |
| cubic |
3 |
57.155 |
35 |
-109 |
35 |
| quartic |
4 |
1.028.790 |
630 |
774 |
630 |
| quintic |
5 |
15.020.334 |
630 |
-2.034 |
630 |
| sextic |
6 |
185.250.786 |
7.770 |
10.434 |
7.770 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
Ag |
Bg |
Au |
Bu |
| linear |
1 |
17 |
16 |
18 |
18 |
| quadratic |
2 |
631 |
596 |
594 |
594 |
| cubic |
3 |
14.279 |
14.244 |
14.316 |
14.316 |
| quartic |
4 |
257.706 |
257.076 |
257.004 |
257.004 |
| quintic |
5 |
3.754.890 |
3.754.260 |
3.755.592 |
3.755.592 |
| sextic |
6 |
46.319.190 |
46.311.420 |
46.310.088 |
46.310.088 |
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