Reduction formula for point group C4v
Characters for molecular motions
| Motion |
E |
2C4 (z) |
C2 |
2 v |
2d |
| Cartesian 3N |
12 |
0 |
0 |
2 |
0 |
| Translation (x,y,z) |
3 |
1 |
-1 |
1 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
-1 |
-1 |
| Vibration |
6 |
-2 |
2 |
2 |
0 |
Decomposition into Irreducible representations
| Motion |
A1 |
A2 |
B1 |
B2 |
E |
Total |
| Cartesian 3N |
2 |
1 |
2 |
1 |
3 |
9 |
| Translation (x,y,z) |
1 |
0 |
0 |
0 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
0 |
0 |
1 |
2 |
| Vibration |
1 |
0 |
2 |
1 |
1 |
5 |
Molecule Parameter
| Number of Atoms (N) |
4 |
| Number of internal coordinates |
6 |
| Number of independant internal coordinates |
1 |
| Number of vibrational modes |
5 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A1 |
A2 |
B1 |
B2 |
E |
Total |
| Linear (IR) |
1 |
0 |
2 |
1 |
1 |
2 / 3 |
| Quadratic (Raman) |
1 |
0 |
2 |
1 |
1 |
5 / 0 |
| IR + Raman |
1 |
0 |
- |
- |
1 |
2 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
2C4 (z) |
C2 |
2v |
2d |
| linear |
1 |
6 |
-2 |
2 |
2 |
0 |
| quadratic |
2 |
21 |
3 |
5 |
5 |
3 |
| cubic |
3 |
56 |
-4 |
8 |
8 |
0 |
| quartic |
4 |
126 |
6 |
14 |
14 |
6 |
| quintic |
5 |
252 |
-8 |
20 |
20 |
0 |
| sextic |
6 |
462 |
10 |
30 |
30 |
10 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A1 |
A2 |
B1 |
B2 |
E |
| linear |
1 |
1 |
0 |
2 |
1 |
1 |
| quadratic |
2 |
6 |
2 |
3 |
2 |
4 |
| cubic |
3 |
9 |
5 |
11 |
7 |
12 |
| quartic |
4 |
24 |
14 |
18 |
14 |
28 |
| quintic |
5 |
37 |
27 |
41 |
31 |
58 |
| sextic |
6 |
74 |
54 |
64 |
54 |
108 |
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