Reduction formula for point group D3
Characters for molecular motions
Motion |
E |
2C3 (z) |
3C'2 |
Cartesian 3N |
39 |
0 |
-1 |
Translation (x,y,z) |
3 |
0 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
0 |
-1 |
Vibration |
33 |
0 |
1 |
Decomposition into Irreducible representations
Motion |
A1 |
A2 |
E |
Total |
Cartesian 3N |
6 |
7 |
13 |
26 |
Translation (x,y,z) |
0 |
1 |
1 |
2 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
2 |
Vibration |
6 |
5 |
11 |
22 |
Molecule Parameter
Number of Atoms (N) |
13 |
Number of internal coordinates |
33 |
Number of independant internal coordinates |
6 |
Number of vibrational modes |
22 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1 |
A2 |
E |
Total |
Linear (IR) |
6 |
5 |
11 |
16 / 6 |
Quadratic (Raman) |
6 |
5 |
11 |
17 / 5 |
IR + Raman |
- |
- |
11 |
11 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
2C3 (z) |
3C'2 |
linear |
1 |
33 |
0 |
1 |
quadratic |
2 |
561 |
0 |
17 |
cubic |
3 |
6.545 |
11 |
17 |
quartic |
4 |
58.905 |
0 |
153 |
quintic |
5 |
435.897 |
0 |
153 |
sextic |
6 |
2.760.681 |
66 |
969 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1 |
A2 |
E |
linear |
1 |
6 |
5 |
11 |
quadratic |
2 |
102 |
85 |
187 |
cubic |
3 |
1.103 |
1.086 |
2.178 |
quartic |
4 |
9.894 |
9.741 |
19.635 |
quintic |
5 |
72.726 |
72.573 |
145.299 |
sextic |
6 |
460.620 |
459.651 |
920.205 |
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