Reduction formula for point group S6
Characters for molecular motions
Motion |
E |
C3(z) |
(C3)2 |
i |
(S6)5 |
S6 |
Cartesian 3N |
90 |
0 |
0 |
0 |
0 |
0 |
Translation (x,y,z) |
3 |
0 |
0 |
-3 |
0 |
0 |
Rotation (Rx,Ry,Rz) |
3 |
0 |
0 |
3 |
0 |
0 |
Vibration |
84 |
0 |
0 |
0 |
0 |
0 |
Decomposition into Irreducible representations
Motion |
Ag |
Eg |
Au |
Eu |
Total |
Cartesian 3N |
15 |
15 |
15 |
15 |
60 |
Translation (x,y,z) |
0 |
0 |
1 |
1 |
2 |
Rotation (Rx,Ry,Rz) |
1 |
1 |
0 |
0 |
2 |
Vibration |
14 |
14 |
14 |
14 |
56 |
Molecule Parameter
Number of Atoms (N) |
30 |
Number of internal coordinates |
84 |
Number of independant internal coordinates |
14 |
Number of vibrational modes |
56 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
Ag |
Eg |
Au |
Eu |
Total |
Linear (IR) |
14 |
14 |
14 |
14 |
28 / 28 |
Quadratic (Raman) |
14 |
14 |
14 |
14 |
28 / 28 |
IR + Raman |
- |
- |
- |
- |
0* / 0 |
* Center of inversion: Mutual Exclusion Principle
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C3(z) |
(C3)2 |
i |
(S6)5 |
S6 |
linear |
1 |
84 |
0 |
0 |
0 |
0 |
0 |
quadratic |
2 |
3.570 |
0 |
0 |
42 |
0 |
0 |
cubic |
3 |
102.340 |
28 |
28 |
0 |
0 |
0 |
quartic |
4 |
2.225.895 |
0 |
0 |
903 |
0 |
0 |
quintic |
5 |
39.175.752 |
0 |
0 |
0 |
0 |
0 |
sextic |
6 |
581.106.988 |
406 |
406 |
13.244 |
14 |
14 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
Ag |
Eg |
Au |
Eu |
linear |
1 |
14 |
14 |
14 |
14 |
quadratic |
2 |
602 |
602 |
588 |
588 |
cubic |
3 |
17.066 |
17.052 |
17.066 |
17.052 |
quartic |
4 |
371.133 |
371.133 |
370.832 |
370.832 |
quintic |
5 |
6.529.292 |
6.529.292 |
6.529.292 |
6.529.292 |
sextic |
6 |
96.853.512 |
96.853.302 |
96.849.088 |
96.848.892 |
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