Reduction formula for point group C2v
Characters for molecular motions
Motion |
E |
C2 (z) |
v(xz) |
v(yz) |
Cartesian 3N |
33 |
-1 |
5 |
3 |
Translation (x,y,z) |
3 |
-1 |
1 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
Vibration |
27 |
1 |
5 |
3 |
Decomposition into Irreducible representations
Motion |
A1 |
A2 |
B1 |
B2 |
Total |
Cartesian 3N |
10 |
6 |
9 |
8 |
33 |
Translation (x,y,z) |
1 |
0 |
1 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
Vibration |
9 |
5 |
7 |
6 |
27 |
Molecule Parameter
Number of Atoms (N) |
11 |
Number of internal coordinates |
27 |
Number of independant internal coordinates |
9 |
Number of vibrational modes |
27 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1 |
A2 |
B1 |
B2 |
Total |
Linear (IR) |
9 |
5 |
7 |
6 |
22 / 5 |
Quadratic (Raman) |
9 |
5 |
7 |
6 |
27 / 0 |
IR + Raman |
9 |
- |
7 |
6 |
22 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
v(xz) |
v(yz) |
linear |
1 |
27 |
1 |
5 |
3 |
quadratic |
2 |
378 |
14 |
26 |
18 |
cubic |
3 |
3.654 |
14 |
90 |
46 |
quartic |
4 |
27.405 |
105 |
301 |
165 |
quintic |
5 |
169.911 |
105 |
841 |
375 |
sextic |
6 |
906.192 |
560 |
2.256 |
1.040 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1 |
A2 |
B1 |
B2 |
linear |
1 |
9 |
5 |
7 |
6 |
quadratic |
2 |
109 |
87 |
93 |
89 |
cubic |
3 |
951 |
883 |
921 |
899 |
quartic |
4 |
6.994 |
6.761 |
6.859 |
6.791 |
quintic |
5 |
42.808 |
42.200 |
42.568 |
42.335 |
sextic |
6 |
227.512 |
225.864 |
226.712 |
226.104 |
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