Reduction formula for point group C2h
Characters for molecular motions
| Motion |
E |
C2 (z) |
i |
 h |
| Cartesian 3N |
72 |
0 |
0 |
4 |
| Translation (x,y,z) |
3 |
-1 |
-3 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
3 |
-1 |
| Vibration |
66 |
2 |
0 |
4 |
Decomposition into Irreducible representations
| Motion |
Ag |
Bg |
Au |
Bu |
Total |
| Cartesian 3N |
19 |
17 |
17 |
19 |
72 |
| Translation (x,y,z) |
0 |
0 |
1 |
2 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
0 |
0 |
3 |
| Vibration |
18 |
15 |
16 |
17 |
66 |
Molecule Parameter
| Number of Atoms (N) |
24 |
| Number of internal coordinates |
66 |
| Number of independant internal coordinates |
18 |
| Number of vibrational modes |
66 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
Bg |
Au |
Bu |
Total |
| Linear (IR) |
18 |
15 |
16 |
17 |
33 / 33 |
| Quadratic (Raman) |
18 |
15 |
16 |
17 |
33 / 33 |
| 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 |
66 |
2 |
0 |
4 |
| quadratic |
2 |
2.211 |
35 |
33 |
41 |
| cubic |
3 |
50.116 |
68 |
0 |
144 |
| quartic |
4 |
864.501 |
629 |
561 |
841 |
| quintic |
5 |
12.103.014 |
1.190 |
0 |
2.660 |
| sextic |
6 |
143.218.999 |
7.735 |
6.545 |
11.585 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
Ag |
Bg |
Au |
Bu |
| linear |
1 |
18 |
15 |
16 |
17 |
| quadratic |
2 |
580 |
542 |
543 |
546 |
| cubic |
3 |
12.582 |
12.476 |
12.510 |
12.548 |
| quartic |
4 |
216.633 |
215.898 |
215.932 |
216.038 |
| quintic |
5 |
3.026.716 |
3.024.791 |
3.025.386 |
3.026.121 |
| sextic |
6 |
35.811.216 |
35.801.556 |
35.802.151 |
35.804.076 |
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