Reduction formula for point group C2v
Characters for molecular motions
Motion |
E |
C2 (z) |
v(xz) |
v(yz) |
Cartesian 3N |
57 |
-3 |
9 |
9 |
Translation (x,y,z) |
3 |
-1 |
1 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
Vibration |
51 |
-1 |
9 |
9 |
Decomposition into Irreducible representations
Motion |
A1 |
A2 |
B1 |
B2 |
Total |
Cartesian 3N |
18 |
9 |
15 |
15 |
57 |
Translation (x,y,z) |
1 |
0 |
1 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
Vibration |
17 |
8 |
13 |
13 |
51 |
Molecule Parameter
Number of Atoms (N) |
19 |
Number of internal coordinates |
51 |
Number of independant internal coordinates |
17 |
Number of vibrational modes |
51 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1 |
A2 |
B1 |
B2 |
Total |
Linear (IR) |
17 |
8 |
13 |
13 |
43 / 8 |
Quadratic (Raman) |
17 |
8 |
13 |
13 |
51 / 0 |
IR + Raman |
17 |
- |
13 |
13 |
43 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
v(xz) |
v(yz) |
linear |
1 |
51 |
-1 |
9 |
9 |
quadratic |
2 |
1.326 |
26 |
66 |
66 |
cubic |
3 |
23.426 |
-26 |
354 |
354 |
quartic |
4 |
316.251 |
351 |
1.671 |
1.671 |
quintic |
5 |
3.478.761 |
-351 |
6.831 |
6.831 |
sextic |
6 |
32.468.436 |
3.276 |
25.564 |
25.564 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1 |
A2 |
B1 |
B2 |
linear |
1 |
17 |
8 |
13 |
13 |
quadratic |
2 |
371 |
305 |
325 |
325 |
cubic |
3 |
6.027 |
5.673 |
5.863 |
5.863 |
quartic |
4 |
79.986 |
78.315 |
78.975 |
78.975 |
quintic |
5 |
873.018 |
866.187 |
869.778 |
869.778 |
sextic |
6 |
8.130.710 |
8.105.146 |
8.116.290 |
8.116.290 |
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