Reduction formula for point group C4v
Characters for molecular motions
Motion |
E |
2C4 (z) |
C2 |
2v |
2d |
Cartesian 3N |
21 |
3 |
-3 |
5 |
3 |
Translation (x,y,z) |
3 |
1 |
-1 |
1 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
-1 |
-1 |
Vibration |
15 |
1 |
-1 |
5 |
3 |
Decomposition into Irreducible representations
Motion |
A1 |
A2 |
B1 |
B2 |
E |
Total |
Cartesian 3N |
5 |
1 |
2 |
1 |
6 |
15 |
Translation (x,y,z) |
1 |
0 |
0 |
0 |
1 |
2 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
0 |
0 |
1 |
2 |
Vibration |
4 |
0 |
2 |
1 |
4 |
11 |
Molecule Parameter
Number of Atoms (N) |
7 |
Number of internal coordinates |
15 |
Number of independant internal coordinates |
4 |
Number of vibrational modes |
11 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1 |
A2 |
B1 |
B2 |
E |
Total |
Linear (IR) |
4 |
0 |
2 |
1 |
4 |
8 / 3 |
Quadratic (Raman) |
4 |
0 |
2 |
1 |
4 |
11 / 0 |
IR + Raman |
4 |
0 |
- |
- |
4 |
8 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
2C4 (z) |
C2 |
2v |
2d |
linear |
1 |
15 |
1 |
-1 |
5 |
3 |
quadratic |
2 |
120 |
0 |
8 |
20 |
12 |
cubic |
3 |
680 |
0 |
-8 |
60 |
28 |
quartic |
4 |
3.060 |
4 |
36 |
160 |
72 |
quintic |
5 |
11.628 |
4 |
-36 |
376 |
144 |
sextic |
6 |
38.760 |
0 |
120 |
820 |
300 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1 |
A2 |
B1 |
B2 |
E |
linear |
1 |
4 |
0 |
2 |
1 |
4 |
quadratic |
2 |
24 |
8 |
18 |
14 |
28 |
cubic |
3 |
106 |
62 |
92 |
76 |
172 |
quartic |
4 |
446 |
330 |
408 |
364 |
756 |
quintic |
5 |
1.580 |
1.320 |
1.506 |
1.390 |
2.916 |
sextic |
6 |
5.140 |
4.580 |
4.990 |
4.730 |
9.660 |
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