Reduction formula for point group Cs
Characters for molecular motions
Motion |
E |
h |
Cartesian 3N |
324 |
24 |
Translation (x,y,z) |
3 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
Vibration |
318 |
24 |
Decomposition into Irreducible representations
Motion |
A' |
A'' |
Total |
Cartesian 3N |
174 |
150 |
324 |
Translation (x,y,z) |
2 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
Vibration |
171 |
147 |
318 |
Molecule Parameter
Number of Atoms (N) |
108 |
Number of internal coordinates |
318 |
Number of independant internal coordinates |
171 |
Number of vibrational modes |
318 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A' |
A'' |
Total |
Linear (IR) |
171 |
147 |
318 / 0 |
Quadratic (Raman) |
171 |
147 |
318 / 0 |
IR + Raman |
171 |
147 |
318 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
h |
linear |
1 |
318 |
24 |
quadratic |
2 |
50.721 |
447 |
cubic |
3 |
5.410.240 |
6.128 |
quartic |
4 |
434.171.760 |
72.528 |
quintic |
5 |
27.960.661.344 |
741.552 |
sextic |
6 |
1.505.215.602.352 |
6.858.544 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A' |
A'' |
linear |
1 |
171 |
147 |
quadratic |
2 |
25.584 |
25.137 |
cubic |
3 |
2.708.184 |
2.702.056 |
quartic |
4 |
217.122.144 |
217.049.616 |
quintic |
5 |
13.980.701.448 |
13.979.959.896 |
sextic |
6 |
752.611.230.448 |
752.604.371.904 |
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