Reduction formula for point group D6
Characters for molecular motions
| Motion |
E |
2C6 (z) |
2C3 (z) |
C2 (z) |
3C'2 |
3C''2 |
| Cartesian 3N |
36 |
0 |
0 |
0 |
-4 |
0 |
| Translation (x,y,z) |
3 |
2 |
0 |
-1 |
-1 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
2 |
0 |
-1 |
-1 |
-1 |
| Vibration |
30 |
-4 |
0 |
2 |
-2 |
2 |
Decomposition into Irreducible representations
| Motion |
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
Total |
| Cartesian 3N |
2 |
4 |
2 |
4 |
6 |
6 |
24 |
| Translation (x,y,z) |
0 |
1 |
0 |
0 |
1 |
0 |
2 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
0 |
0 |
1 |
0 |
2 |
| Vibration |
2 |
2 |
2 |
4 |
4 |
6 |
20 |
Molecule Parameter
| Number of Atoms (N) |
12 |
| Number of internal coordinates |
30 |
| Number of independant internal coordinates |
2 |
| Number of vibrational modes |
20 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
Total |
| Linear (IR) |
2 |
2 |
2 |
4 |
4 |
6 |
6 / 14 |
| Quadratic (Raman) |
2 |
2 |
2 |
4 |
4 |
6 |
12 / 8 |
| IR + Raman |
- |
- |
2 |
4 |
4 |
- |
4 / 6 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
2C6 (z) |
2C3 (z) |
C2 (z) |
3C'2 |
3C''2 |
| linear |
1 |
30 |
-4 |
0 |
2 |
-2 |
2 |
| quadratic |
2 |
465 |
8 |
0 |
17 |
17 |
17 |
| cubic |
3 |
4.960 |
-10 |
10 |
32 |
-32 |
32 |
| quartic |
4 |
40.920 |
8 |
0 |
152 |
152 |
152 |
| quintic |
5 |
278.256 |
-4 |
0 |
272 |
-272 |
272 |
| sextic |
6 |
1.623.160 |
7 |
55 |
952 |
952 |
952 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
| linear |
1 |
2 |
2 |
2 |
4 |
4 |
6 |
| quadratic |
2 |
50 |
33 |
36 |
36 |
76 |
79 |
| cubic |
3 |
416 |
416 |
398 |
430 |
818 |
832 |
| quartic |
4 |
3.500 |
3.348 |
3.396 |
3.396 |
6.796 |
6.844 |
| quintic |
5 |
23.210 |
23.210 |
23.030 |
23.302 |
46.330 |
46.422 |
| sextic |
6 |
135.829 |
134.877 |
135.192 |
135.192 |
270.360 |
270.675 |
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