Reduction formula for point group C2
Characters for molecular motions
Motion |
E |
C2 |
Cartesian 3N |
78 |
0 |
Translation (x,y,z) |
3 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
Vibration |
72 |
2 |
Decomposition into Irreducible representations
Motion |
A |
B |
Total |
Cartesian 3N |
39 |
39 |
78 |
Translation (x,y,z) |
1 |
2 |
3 |
Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
Vibration |
37 |
35 |
72 |
Molecule Parameter
Number of Atoms (N) |
26 |
Number of internal coordinates |
72 |
Number of independant internal coordinates |
37 |
Number of vibrational modes |
72 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
B |
Total |
Linear (IR) |
37 |
35 |
72 / 0 |
Quadratic (Raman) |
37 |
35 |
72 / 0 |
IR + Raman |
37 |
35 |
72 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 |
linear |
1 |
72 |
2 |
quadratic |
2 |
2.628 |
38 |
cubic |
3 |
64.824 |
74 |
quartic |
4 |
1.215.450 |
740 |
quintic |
5 |
18.474.840 |
1.406 |
sextic |
6 |
237.093.780 |
9.842 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
B |
linear |
1 |
37 |
35 |
quadratic |
2 |
1.333 |
1.295 |
cubic |
3 |
32.449 |
32.375 |
quartic |
4 |
608.095 |
607.355 |
quintic |
5 |
9.238.123 |
9.236.717 |
sextic |
6 |
118.551.811 |
118.541.969 |
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