Reduction formula for point group C3v
Characters for molecular motions
| Motion |
E |
2C3 (z) |
3 v |
| Cartesian 3N |
15 |
0 |
5 |
| Translation (x,y,z) |
3 |
0 |
1 |
| Rotation (Rx,Ry)* |
2 |
-1 |
0 |
| Vibration |
10 |
1 |
4 |
* Linear molecule
Decomposition into Irreducible representations
| Motion |
A1 |
A2 |
E |
Total |
| Cartesian 3N |
5 |
0 |
5 |
10 |
| Translation (x,y,z) |
1 |
0 |
1 |
2 |
| Rotation (Rx,Ry)* |
0 |
0 |
1 |
1 |
| Vibration |
4 |
0 |
3 |
7 |
* Linear molecule
Molecule Parameter
| Number of Atoms (N) |
5 |
| Number of internal coordinates |
10 |
| Number of independant internal coordinates |
4 |
| Number of vibrational modes |
7 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A1 |
A2 |
E |
Total |
| Linear (IR) |
4 |
0 |
3 |
7 / 0 |
| Quadratic (Raman) |
4 |
0 |
3 |
7 / 0 |
| IR + Raman |
4 |
0 |
3 |
7 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
2C3 (z) |
3v |
| linear |
1 |
10 |
1 |
4 |
| quadratic |
2 |
55 |
1 |
13 |
| cubic |
3 |
220 |
4 |
32 |
| quartic |
4 |
715 |
4 |
71 |
| quintic |
5 |
2.002 |
4 |
140 |
| sextic |
6 |
5.005 |
10 |
259 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A1 |
A2 |
E |
| linear |
1 |
4 |
0 |
3 |
| quadratic |
2 |
16 |
3 |
18 |
| cubic |
3 |
54 |
22 |
72 |
| quartic |
4 |
156 |
85 |
237 |
| quintic |
5 |
405 |
265 |
666 |
| sextic |
6 |
967 |
708 |
1.665 |
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