Reduction formula for point group D2d
Characters for molecular motions
Motion |
E |
2S4 |
C2 (z) |
2C'2 |
2d |
Cartesian 3N |
36 |
0 |
0 |
0 |
6 |
Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
-1 |
-1 |
Vibration |
30 |
0 |
2 |
2 |
6 |
Decomposition into Irreducible representations
Motion |
A1 |
A2 |
B1 |
B2 |
E |
Total |
Cartesian 3N |
6 |
3 |
3 |
6 |
9 |
27 |
Translation (x,y,z) |
0 |
0 |
0 |
1 |
1 |
2 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
0 |
0 |
1 |
2 |
Vibration |
6 |
2 |
3 |
5 |
7 |
23 |
Molecule Parameter
Number of Atoms (N) |
12 |
Number of internal coordinates |
30 |
Number of independant internal coordinates |
6 |
Number of vibrational modes |
23 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1 |
A2 |
B1 |
B2 |
E |
Total |
Linear (IR) |
6 |
2 |
3 |
5 |
7 |
12 / 11 |
Quadratic (Raman) |
6 |
2 |
3 |
5 |
7 |
21 / 2 |
IR + Raman |
- |
2 |
- |
5 |
7 |
12 / 2 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
2S4 |
C2 (z) |
2C'2 |
2d |
linear |
1 |
30 |
0 |
2 |
2 |
6 |
quadratic |
2 |
465 |
1 |
17 |
17 |
33 |
cubic |
3 |
4.960 |
0 |
32 |
32 |
128 |
quartic |
4 |
40.920 |
8 |
152 |
152 |
456 |
quintic |
5 |
278.256 |
0 |
272 |
272 |
1.392 |
sextic |
6 |
1.623.160 |
8 |
952 |
952 |
3.976 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1 |
A2 |
B1 |
B2 |
E |
linear |
1 |
6 |
2 |
3 |
5 |
7 |
quadratic |
2 |
73 |
48 |
56 |
64 |
112 |
cubic |
3 |
664 |
584 |
600 |
648 |
1.232 |
quartic |
4 |
5.288 |
4.984 |
5.056 |
5.208 |
10.192 |
quintic |
5 |
35.232 |
34.400 |
34.536 |
35.096 |
69.496 |
sextic |
6 |
204.248 |
201.784 |
202.256 |
203.768 |
405.552 |
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