Reduction formula for point group C2v
Characters for molecular motions
Motion |
E |
C2 (z) |
v(xz) |
v(yz) |
Cartesian 3N |
54 |
0 |
18 |
0 |
Translation (x,y,z) |
3 |
-1 |
1 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
Vibration |
48 |
2 |
18 |
0 |
Decomposition into Irreducible representations
Motion |
A1 |
A2 |
B1 |
B2 |
Total |
Cartesian 3N |
18 |
9 |
18 |
9 |
54 |
Translation (x,y,z) |
1 |
0 |
1 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
Vibration |
17 |
8 |
16 |
7 |
48 |
Molecule Parameter
Number of Atoms (N) |
18 |
Number of internal coordinates |
48 |
Number of independant internal coordinates |
17 |
Number of vibrational modes |
48 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1 |
A2 |
B1 |
B2 |
Total |
Linear (IR) |
17 |
8 |
16 |
7 |
40 / 8 |
Quadratic (Raman) |
17 |
8 |
16 |
7 |
48 / 0 |
IR + Raman |
17 |
- |
16 |
7 |
40 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
v(xz) |
v(yz) |
linear |
1 |
48 |
2 |
18 |
0 |
quadratic |
2 |
1.176 |
26 |
186 |
24 |
cubic |
3 |
19.600 |
50 |
1.410 |
0 |
quartic |
4 |
249.900 |
350 |
8.670 |
300 |
quintic |
5 |
2.598.960 |
650 |
45.594 |
0 |
sextic |
6 |
22.957.480 |
3.250 |
211.922 |
2.600 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1 |
A2 |
B1 |
B2 |
linear |
1 |
17 |
8 |
16 |
7 |
quadratic |
2 |
353 |
248 |
328 |
247 |
cubic |
3 |
5.265 |
4.560 |
5.240 |
4.535 |
quartic |
4 |
64.805 |
60.320 |
64.480 |
60.295 |
quintic |
5 |
661.301 |
638.504 |
660.976 |
638.179 |
sextic |
6 |
5.793.813 |
5.686.552 |
5.790.888 |
5.686.227 |
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