Reduction formula for point group C2
Characters for molecular motions
Motion |
E |
C2 |
Cartesian 3N |
84 |
0 |
Translation (x,y,z) |
3 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
Vibration |
78 |
2 |
Decomposition into Irreducible representations
Motion |
A |
B |
Total |
Cartesian 3N |
42 |
42 |
84 |
Translation (x,y,z) |
1 |
2 |
3 |
Rotation (Rx,Ry,Rz) |
1 |
2 |
3 |
Vibration |
40 |
38 |
78 |
Molecule Parameter
Number of Atoms (N) |
28 |
Number of internal coordinates |
78 |
Number of independant internal coordinates |
40 |
Number of vibrational modes |
78 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
B |
Total |
Linear (IR) |
40 |
38 |
78 / 0 |
Quadratic (Raman) |
40 |
38 |
78 / 0 |
IR + Raman |
40 |
38 |
78 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 |
linear |
1 |
78 |
2 |
quadratic |
2 |
3.081 |
41 |
cubic |
3 |
82.160 |
80 |
quartic |
4 |
1.663.740 |
860 |
quintic |
5 |
27.285.336 |
1.640 |
sextic |
6 |
377.447.148 |
12.300 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
B |
linear |
1 |
40 |
38 |
quadratic |
2 |
1.561 |
1.520 |
cubic |
3 |
41.120 |
41.040 |
quartic |
4 |
832.300 |
831.440 |
quintic |
5 |
13.643.488 |
13.641.848 |
sextic |
6 |
188.729.724 |
188.717.424 |
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