Reduction formula for point group D3
Characters for molecular motions
| Motion |
E |
2C3 (z) |
3C'2 |
| Cartesian 3N |
27 |
0 |
-1 |
| Translation (x,y,z) |
3 |
0 |
-1 |
| Rotation (Rx,Ry,Rz) |
3 |
0 |
-1 |
| Vibration |
21 |
0 |
1 |
Decomposition into Irreducible representations
| Motion |
A1 |
A2 |
E |
Total |
| Cartesian 3N |
4 |
5 |
9 |
18 |
| Translation (x,y,z) |
0 |
1 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
2 |
| Vibration |
4 |
3 |
7 |
14 |
Molecule Parameter
| Number of Atoms (N) |
9 |
| Number of internal coordinates |
21 |
| Number of independant internal coordinates |
4 |
| Number of vibrational modes |
14 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A1 |
A2 |
E |
Total |
| Linear (IR) |
4 |
3 |
7 |
10 / 4 |
| Quadratic (Raman) |
4 |
3 |
7 |
11 / 3 |
| IR + Raman |
- |
- |
7 |
7 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
2C3 (z) |
3C'2 |
| linear |
1 |
21 |
0 |
1 |
| quadratic |
2 |
231 |
0 |
11 |
| cubic |
3 |
1.771 |
7 |
11 |
| quartic |
4 |
10.626 |
0 |
66 |
| quintic |
5 |
53.130 |
0 |
66 |
| sextic |
6 |
230.230 |
28 |
286 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A1 |
A2 |
E |
| linear |
1 |
4 |
3 |
7 |
| quadratic |
2 |
44 |
33 |
77 |
| cubic |
3 |
303 |
292 |
588 |
| quartic |
4 |
1.804 |
1.738 |
3.542 |
| quintic |
5 |
8.888 |
8.822 |
17.710 |
| sextic |
6 |
38.524 |
38.238 |
76.734 |
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