Reduction formula for point group C4
Characters for molecular motions
| Motion |
E |
C4 |
C2 |
(C4)3 |
| Cartesian 3N |
18 |
2 |
-2 |
2 |
| Translation (x,y,z) |
3 |
1 |
-1 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
1 |
| Vibration |
12 |
0 |
0 |
0 |
Decomposition into Irreducible representations
| Motion |
A |
B |
E |
Total |
| Cartesian 3N |
5 |
3 |
5 |
13 |
| Translation (x,y,z) |
1 |
0 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
0 |
1 |
2 |
| Vibration |
3 |
3 |
3 |
9 |
Molecule Parameter
| Number of Atoms (N) |
6 |
| Number of internal coordinates |
12 |
| Number of independant internal coordinates |
3 |
| Number of vibrational modes |
9 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
B |
E |
Total |
| Linear (IR) |
3 |
3 |
3 |
6 / 3 |
| Quadratic (Raman) |
3 |
3 |
3 |
9 / 0 |
| IR + Raman |
3 |
- |
3 |
6 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C4 |
C2 |
(C4)3 |
| linear |
1 |
12 |
0 |
0 |
0 |
| quadratic |
2 |
78 |
0 |
6 |
0 |
| cubic |
3 |
364 |
0 |
0 |
0 |
| quartic |
4 |
1.365 |
3 |
21 |
3 |
| quintic |
5 |
4.368 |
0 |
0 |
0 |
| sextic |
6 |
12.376 |
0 |
56 |
0 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
B |
E |
| linear |
1 |
3 |
3 |
3 |
| quadratic |
2 |
21 |
21 |
18 |
| cubic |
3 |
91 |
91 |
91 |
| quartic |
4 |
348 |
345 |
336 |
| quintic |
5 |
1.092 |
1.092 |
1.092 |
| sextic |
6 |
3.108 |
3.108 |
3.080 |
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