Reduction formula for point group D2h
Characters for molecular motions
| Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
i |
 (xy) |
(xz) |
(yz) |
| Cartesian 3N |
48 |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
| Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
-3 |
1 |
1 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
3 |
-1 |
-1 |
-1 |
| Vibration |
42 |
2 |
2 |
2 |
0 |
0 |
0 |
0 |
Decomposition into Irreducible representations
| Motion |
Ag |
B1g |
B2g |
B3g |
Au |
B1u |
B2u |
B3u |
Total |
| Cartesian 3N |
6 |
6 |
6 |
6 |
6 |
6 |
6 |
6 |
48 |
| Translation (x,y,z) |
0 |
0 |
0 |
0 |
0 |
1 |
1 |
1 |
3 |
| Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
0 |
0 |
0 |
0 |
3 |
| Vibration |
6 |
5 |
5 |
5 |
6 |
5 |
5 |
5 |
42 |
Molecule Parameter
| Number of Atoms (N) |
16 |
| Number of internal coordinates |
42 |
| Number of independant internal coordinates |
6 |
| Number of vibrational modes |
42 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
Ag |
B1g |
B2g |
B3g |
Au |
B1u |
B2u |
B3u |
Total |
| Linear (IR) |
6 |
5 |
5 |
5 |
6 |
5 |
5 |
5 |
15 / 27 |
| Quadratic (Raman) |
6 |
5 |
5 |
5 |
6 |
5 |
5 |
5 |
21 / 21 |
| IR + Raman |
- |
- |
- |
- |
6 |
- |
- |
- |
0* / 6 |
* Center of inversion: Mutual Exclusion Principle
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
i |
(xy) |
(xz) |
(yz) |
| linear |
1 |
42 |
2 |
2 |
2 |
0 |
0 |
0 |
0 |
| quadratic |
2 |
903 |
23 |
23 |
23 |
21 |
21 |
21 |
21 |
| cubic |
3 |
13.244 |
44 |
44 |
44 |
0 |
0 |
0 |
0 |
| quartic |
4 |
148.995 |
275 |
275 |
275 |
231 |
231 |
231 |
231 |
| quintic |
5 |
1.370.754 |
506 |
506 |
506 |
0 |
0 |
0 |
0 |
| sextic |
6 |
10.737.573 |
2.277 |
2.277 |
2.277 |
1.771 |
1.771 |
1.771 |
1.771 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
Ag |
B1g |
B2g |
B3g |
Au |
B1u |
B2u |
B3u |
| linear |
1 |
6 |
5 |
5 |
5 |
6 |
5 |
5 |
5 |
| quadratic |
2 |
132 |
110 |
110 |
110 |
111 |
110 |
110 |
110 |
| cubic |
3 |
1.672 |
1.650 |
1.650 |
1.650 |
1.672 |
1.650 |
1.650 |
1.650 |
| quartic |
4 |
18.843 |
18.590 |
18.590 |
18.590 |
18.612 |
18.590 |
18.590 |
18.590 |
| quintic |
5 |
171.534 |
171.281 |
171.281 |
171.281 |
171.534 |
171.281 |
171.281 |
171.281 |
| sextic |
6 |
1.343.936 |
1.341.912 |
1.341.912 |
1.341.912 |
1.342.165 |
1.341.912 |
1.341.912 |
1.341.912 |
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