Reduction formula for point group S4
Characters for molecular motions
| Motion |
E |
S4 |
C2 |
(S4)3 |
| Cartesian 3N |
84 |
0 |
0 |
0 |
| Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
1 |
| Vibration |
78 |
0 |
2 |
0 |
Decomposition into Irreducible representations
| Motion |
A |
B |
E |
Total |
| Cartesian 3N |
21 |
21 |
21 |
63 |
| Translation (x,y,z) |
0 |
1 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
0 |
1 |
2 |
| Vibration |
20 |
20 |
19 |
59 |
Molecule Parameter
| Number of Atoms (N) |
28 |
| Number of internal coordinates |
78 |
| Number of independant internal coordinates |
20 |
| Number of vibrational modes |
59 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
B |
E |
Total |
| Linear (IR) |
20 |
20 |
19 |
39 / 20 |
| Quadratic (Raman) |
20 |
20 |
19 |
59 / 0 |
| IR + Raman |
- |
20 |
19 |
39 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
S4 |
C2 |
(S4)3 |
| linear |
1 |
78 |
0 |
2 |
0 |
| quadratic |
2 |
3.081 |
1 |
41 |
1 |
| cubic |
3 |
82.160 |
0 |
80 |
0 |
| quartic |
4 |
1.663.740 |
20 |
860 |
20 |
| quintic |
5 |
27.285.336 |
0 |
1.640 |
0 |
| sextic |
6 |
377.447.148 |
20 |
12.300 |
20 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
B |
E |
| linear |
1 |
20 |
20 |
19 |
| quadratic |
2 |
781 |
780 |
760 |
| cubic |
3 |
20.560 |
20.560 |
20.520 |
| quartic |
4 |
416.160 |
416.140 |
415.720 |
| quintic |
5 |
6.821.744 |
6.821.744 |
6.820.924 |
| sextic |
6 |
94.364.872 |
94.364.852 |
94.358.712 |
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