Reduction formula for point group C3
Characters for molecular motions
| Motion |
E |
C3 |
(C3)2 |
| Cartesian 3N |
102 |
0 |
0 |
| Translation (x,y,z) |
3 |
0 |
0 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
| Vibration |
96 |
0 |
0 |
Decomposition into Irreducible representations
| Motion |
A |
E |
Total |
| Cartesian 3N |
34 |
34 |
68 |
| Translation (x,y,z) |
1 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
1 |
2 |
| Vibration |
32 |
32 |
64 |
Molecule Parameter
| Number of Atoms (N) |
34 |
| Number of internal coordinates |
96 |
| Number of independant internal coordinates |
32 |
| Number of vibrational modes |
64 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
E |
Total |
| Linear (IR) |
32 |
32 |
64 / 0 |
| Quadratic (Raman) |
32 |
32 |
64 / 0 |
| IR + Raman |
32 |
32 |
64 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C3 |
(C3)2 |
| linear |
1 |
96 |
0 |
0 |
| quadratic |
2 |
4.656 |
0 |
0 |
| cubic |
3 |
152.096 |
32 |
32 |
| quartic |
4 |
3.764.376 |
0 |
0 |
| quintic |
5 |
75.287.520 |
0 |
0 |
| sextic |
6 |
1.267.339.920 |
528 |
528 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
E |
| linear |
1 |
32 |
32 |
| quadratic |
2 |
1.552 |
1.552 |
| cubic |
3 |
50.720 |
50.688 |
| quartic |
4 |
1.254.792 |
1.254.792 |
| quintic |
5 |
25.095.840 |
25.095.840 |
| sextic |
6 |
422.446.992 |
422.446.464 |
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