Reduction formula for point group D2d
Characters for molecular motions
| Motion |
E |
2S4 |
C2 (z) |
2C'2 |
2 d |
| Cartesian 3N |
21 |
-1 |
-3 |
-1 |
5 |
| Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
-1 |
-1 |
| Vibration |
15 |
-1 |
-1 |
1 |
5 |
Decomposition into Irreducible representations
| Motion |
A1 |
A2 |
B1 |
B2 |
E |
Total |
| Cartesian 3N |
3 |
1 |
1 |
4 |
6 |
15 |
| Translation (x,y,z) |
0 |
0 |
0 |
1 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
0 |
0 |
1 |
2 |
| Vibration |
3 |
0 |
1 |
3 |
4 |
11 |
Molecule Parameter
| Number of Atoms (N) |
7 |
| Number of internal coordinates |
15 |
| Number of independant internal coordinates |
3 |
| Number of vibrational modes |
11 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A1 |
A2 |
B1 |
B2 |
E |
Total |
| Linear (IR) |
3 |
0 |
1 |
3 |
4 |
7 / 4 |
| Quadratic (Raman) |
3 |
0 |
1 |
3 |
4 |
11 / 0 |
| IR + Raman |
- |
0 |
- |
3 |
4 |
7 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
2S4 |
C2 (z) |
2C'2 |
2d |
| linear |
1 |
15 |
-1 |
-1 |
1 |
5 |
| quadratic |
2 |
120 |
0 |
8 |
8 |
20 |
| cubic |
3 |
680 |
0 |
-8 |
8 |
60 |
| quartic |
4 |
3.060 |
4 |
36 |
36 |
160 |
| quintic |
5 |
11.628 |
-4 |
-36 |
36 |
376 |
| sextic |
6 |
38.760 |
0 |
120 |
120 |
820 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A1 |
A2 |
B1 |
B2 |
E |
| linear |
1 |
3 |
0 |
1 |
3 |
4 |
| quadratic |
2 |
23 |
9 |
13 |
19 |
28 |
| cubic |
3 |
101 |
67 |
71 |
97 |
172 |
| quartic |
4 |
437 |
339 |
355 |
417 |
756 |
| quintic |
5 |
1.551 |
1.345 |
1.365 |
1.535 |
2.916 |
| sextic |
6 |
5.095 |
4.625 |
4.685 |
5.035 |
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