Reduction formula for point group C2h
Characters for molecular motions
| Motion |
E |
C2 (z) |
i |
 h |
| Cartesian 3N |
108 |
0 |
0 |
36 |
| Translation (x,y,z) |
3 |
-1 |
-3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
3 |
-1 |
| Vibration |
102 |
2 |
0 |
36 |
Decomposition into Irreducible representations
| Motion |
Ag |
Bg |
Au |
Bu |
Total |
| Cartesian 3N |
36 |
18 |
18 |
36 |
108 |
| Translation (x,y,z) |
0 |
0 |
1 |
2 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
0 |
0 |
3 |
| Vibration |
35 |
16 |
17 |
34 |
102 |
Molecule Parameter
| Number of Atoms (N) |
36 |
| Number of internal coordinates |
102 |
| Number of independant internal coordinates |
35 |
| Number of vibrational modes |
102 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Bg |
Au |
Bu |
Total |
| Linear (IR) |
35 |
16 |
17 |
34 |
51 / 51 |
| Quadratic (Raman) |
35 |
16 |
17 |
34 |
51 / 51 |
| 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 |
102 |
2 |
0 |
36 |
| quadratic |
2 |
5.253 |
53 |
51 |
699 |
| cubic |
3 |
182.104 |
104 |
0 |
9.624 |
| quartic |
4 |
4.780.230 |
1.430 |
1.326 |
104.790 |
| quintic |
5 |
101.340.876 |
2.756 |
0 |
956.592 |
| sextic |
6 |
1.807.245.622 |
26.182 |
23.426 |
7.590.842 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
Ag |
Bg |
Au |
Bu |
| linear |
1 |
35 |
16 |
17 |
34 |
| quadratic |
2 |
1.514 |
1.138 |
1.139 |
1.462 |
| cubic |
3 |
47.958 |
43.094 |
43.146 |
47.906 |
| quartic |
4 |
1.221.944 |
1.168.834 |
1.168.886 |
1.220.566 |
| quintic |
5 |
25.575.056 |
25.095.382 |
25.096.760 |
25.573.678 |
| sextic |
6 |
453.721.518 |
449.913.006 |
449.914.384 |
453.696.714 |
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