Reduction formula for point group D2h
Characters for molecular motions
Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
i |
(xy) |
(xz) |
(yz) |
Cartesian 3N |
36 |
0 |
-2 |
-2 |
0 |
12 |
2 |
2 |
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 |
30 |
2 |
0 |
0 |
0 |
12 |
2 |
2 |
Decomposition into Irreducible representations
Motion |
Ag |
B1g |
B2g |
B3g |
Au |
B1u |
B2u |
B3u |
Total |
Cartesian 3N |
6 |
6 |
3 |
3 |
2 |
4 |
6 |
6 |
36 |
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 |
2 |
2 |
2 |
3 |
5 |
5 |
30 |
Molecule Parameter
Number of Atoms (N) |
12 |
Number of internal coordinates |
30 |
Number of independant internal coordinates |
6 |
Number of vibrational modes |
30 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
Ag |
B1g |
B2g |
B3g |
Au |
B1u |
B2u |
B3u |
Total |
Linear (IR) |
6 |
5 |
2 |
2 |
2 |
3 |
5 |
5 |
13 / 17 |
Quadratic (Raman) |
6 |
5 |
2 |
2 |
2 |
3 |
5 |
5 |
15 / 15 |
IR + Raman |
- |
- |
- |
- |
2 |
- |
- |
- |
0* / 2 |
* 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 |
30 |
2 |
0 |
0 |
0 |
12 |
2 |
2 |
quadratic |
2 |
465 |
17 |
15 |
15 |
15 |
87 |
17 |
17 |
cubic |
3 |
4.960 |
32 |
0 |
0 |
0 |
472 |
32 |
32 |
quartic |
4 |
40.920 |
152 |
120 |
120 |
120 |
2.112 |
152 |
152 |
quintic |
5 |
278.256 |
272 |
0 |
0 |
0 |
8.184 |
272 |
272 |
sextic |
6 |
1.623.160 |
952 |
680 |
680 |
680 |
28.336 |
952 |
952 |
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 |
2 |
2 |
2 |
3 |
5 |
5 |
quadratic |
2 |
81 |
65 |
47 |
47 |
47 |
48 |
65 |
65 |
cubic |
3 |
691 |
675 |
557 |
557 |
557 |
573 |
675 |
675 |
quartic |
4 |
5.481 |
5.345 |
4.847 |
4.847 |
4.847 |
4.863 |
5.345 |
5.345 |
quintic |
5 |
35.907 |
35.771 |
33.725 |
33.725 |
33.725 |
33.861 |
35.771 |
35.771 |
sextic |
6 |
207.049 |
206.233 |
199.319 |
199.319 |
199.319 |
199.455 |
206.233 |
206.233 |
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