Reduction formula for point group C2
Characters for molecular motions
| Motion |
E |
C2 |
| Cartesian 3N |
108 |
0 |
| Translation (x,y,z) |
3 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
| Vibration |
102 |
2 |
Decomposition into Irreducible representations
| Motion |
A |
B |
Total |
| Cartesian 3N |
54 |
54 |
108 |
| Translation (x,y,z) |
1 |
2 |
3 |
| Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
| Vibration |
52 |
50 |
102 |
Molecule Parameter
| Number of Atoms (N) |
36 |
| Number of internal coordinates |
102 |
| Number of independant internal coordinates |
52 |
| Number of vibrational modes |
102 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
B |
Total |
| Linear (IR) |
52 |
50 |
102 / 0 |
| Quadratic (Raman) |
52 |
50 |
102 / 0 |
| IR + Raman |
52 |
50 |
102 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C2 |
| linear |
1 |
102 |
2 |
| quadratic |
2 |
5.253 |
53 |
| cubic |
3 |
182.104 |
104 |
| quartic |
4 |
4.780.230 |
1.430 |
| quintic |
5 |
101.340.876 |
2.756 |
| sextic |
6 |
1.807.245.622 |
26.182 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
B |
| linear |
1 |
52 |
50 |
| quadratic |
2 |
2.653 |
2.600 |
| cubic |
3 |
91.104 |
91.000 |
| quartic |
4 |
2.390.830 |
2.389.400 |
| quintic |
5 |
50.671.816 |
50.669.060 |
| sextic |
6 |
903.635.902 |
903.609.720 |
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