Reduction formula for point group C2
Characters for molecular motions
| Motion |
E |
C2 |
| Cartesian 3N |
48 |
16 |
| Translation (x,y,z) |
3 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
| Vibration |
42 |
18 |
Decomposition into Irreducible representations
| Motion |
A |
B |
Total |
| Cartesian 3N |
32 |
16 |
48 |
| Translation (x,y,z) |
1 |
2 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
| Vibration |
30 |
12 |
42 |
Molecule Parameter
| Number of Atoms (N) |
16 |
| Number of internal coordinates |
42 |
| Number of independant internal coordinates |
30 |
| Number of vibrational modes |
42 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
B |
Total |
| Linear (IR) |
30 |
12 |
42 / 0 |
| Quadratic (Raman) |
30 |
12 |
42 / 0 |
| IR + Raman |
30 |
12 |
42 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C2 |
| linear |
1 |
42 |
18 |
| quadratic |
2 |
903 |
183 |
| cubic |
3 |
13.244 |
1.356 |
| quartic |
4 |
148.995 |
8.115 |
| quintic |
5 |
1.370.754 |
41.418 |
| sextic |
6 |
10.737.573 |
186.469 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
B |
| linear |
1 |
30 |
12 |
| quadratic |
2 |
543 |
360 |
| cubic |
3 |
7.300 |
5.944 |
| quartic |
4 |
78.555 |
70.440 |
| quintic |
5 |
706.086 |
664.668 |
| sextic |
6 |
5.462.021 |
5.275.552 |
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