Reduction formula for point group C3
Characters for molecular motions
| Motion |
E |
C3 |
(C3)2 |
| Cartesian 3N |
288 |
0 |
0 |
| Translation (x,y,z) |
3 |
0 |
0 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
| Vibration |
282 |
0 |
0 |
Decomposition into Irreducible representations
| Motion |
A |
E |
Total |
| Cartesian 3N |
96 |
96 |
192 |
| Translation (x,y,z) |
1 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
1 |
2 |
| Vibration |
94 |
94 |
188 |
Molecule Parameter
| Number of Atoms (N) |
96 |
| Number of internal coordinates |
282 |
| Number of independant internal coordinates |
94 |
| Number of vibrational modes |
188 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
E |
Total |
| Linear (IR) |
94 |
94 |
188 / 0 |
| Quadratic (Raman) |
94 |
94 |
188 / 0 |
| IR + Raman |
94 |
94 |
188 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C3 |
(C3)2 |
| linear |
1 |
282 |
0 |
0 |
| quadratic |
2 |
39.903 |
0 |
0 |
| cubic |
3 |
3.777.484 |
94 |
94 |
| quartic |
4 |
269.145.735 |
0 |
0 |
| quintic |
5 |
15.395.136.042 |
0 |
0 |
| sextic |
6 |
736.400.674.009 |
4.465 |
4.465 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
E |
| linear |
1 |
94 |
94 |
| quadratic |
2 |
13.301 |
13.301 |
| cubic |
3 |
1.259.224 |
1.259.130 |
| quartic |
4 |
89.715.245 |
89.715.245 |
| quintic |
5 |
5.131.712.014 |
5.131.712.014 |
| sextic |
6 |
245.466.894.313 |
245.466.889.848 |
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