Reduction formula for point group D4h
Characters for molecular motions
Motion |
E |
2C4 (z) |
C2 |
2C'2 |
2C''2 |
i |
2S4 |
h |
2v |
2d |
Cartesian 3N |
36 |
4 |
-4 |
-4 |
0 |
0 |
0 |
8 |
8 |
4 |
Translation (x,y,z) |
3 |
1 |
-1 |
-1 |
-1 |
-3 |
-1 |
1 |
1 |
1 |
Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
-1 |
-1 |
3 |
1 |
-1 |
-1 |
-1 |
Vibration |
30 |
2 |
-2 |
-2 |
2 |
0 |
0 |
8 |
8 |
4 |
Decomposition into Irreducible representations
Motion |
A1g |
A2g |
B1g |
B2g |
Eg |
A1u |
A2u |
B1u |
B2u |
Eu |
Total |
Cartesian 3N |
4 |
2 |
2 |
2 |
4 |
0 |
4 |
0 |
2 |
6 |
26 |
Translation (x,y,z) |
0 |
0 |
0 |
0 |
0 |
0 |
1 |
0 |
0 |
1 |
2 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
0 |
0 |
1 |
0 |
0 |
0 |
0 |
0 |
2 |
Vibration |
4 |
1 |
2 |
2 |
3 |
0 |
3 |
0 |
2 |
5 |
22 |
Molecule Parameter
Number of Atoms (N) |
12 |
Number of internal coordinates |
30 |
Number of independant internal coordinates |
4 |
Number of vibrational modes |
22 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1g |
A2g |
B1g |
B2g |
Eg |
A1u |
A2u |
B1u |
B2u |
Eu |
Total |
Linear (IR) |
4 |
1 |
2 |
2 |
3 |
0 |
3 |
0 |
2 |
5 |
8 / 14 |
Quadratic (Raman) |
4 |
1 |
2 |
2 |
3 |
0 |
3 |
0 |
2 |
5 |
11 / 11 |
IR + Raman |
- |
1 |
- |
- |
- |
0 |
- |
0 |
2 |
- |
0* / 3 |
* Center of inversion: Mutual Exclusion Principle
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
2C4 (z) |
C2 |
2C'2 |
2C''2 |
i |
2S4 |
h |
2v |
2d |
linear |
1 |
30 |
2 |
-2 |
-2 |
2 |
0 |
0 |
8 |
8 |
4 |
quadratic |
2 |
465 |
1 |
17 |
17 |
17 |
15 |
-1 |
47 |
47 |
23 |
cubic |
3 |
4.960 |
0 |
-32 |
-32 |
32 |
0 |
0 |
208 |
208 |
72 |
quartic |
4 |
40.920 |
8 |
152 |
152 |
152 |
120 |
8 |
792 |
792 |
256 |
quintic |
5 |
278.256 |
16 |
-272 |
-272 |
272 |
0 |
0 |
2.640 |
2.640 |
680 |
sextic |
6 |
1.623.160 |
8 |
952 |
952 |
952 |
680 |
-8 |
8.008 |
8.008 |
1.904 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A1g |
A2g |
B1g |
B2g |
Eg |
A1u |
A2u |
B1u |
B2u |
Eu |
linear |
1 |
4 |
1 |
2 |
2 |
3 |
0 |
3 |
0 |
2 |
5 |
quadratic |
2 |
47 |
21 |
37 |
31 |
52 |
22 |
31 |
23 |
29 |
60 |
cubic |
3 |
356 |
286 |
330 |
312 |
598 |
260 |
330 |
270 |
320 |
650 |
quartic |
4 |
2.795 |
2.457 |
2.689 |
2.555 |
5.012 |
2.417 |
2.603 |
2.443 |
2.577 |
5.180 |
quintic |
5 |
17.956 |
17.126 |
17.714 |
17.360 |
34.486 |
16.796 |
17.626 |
16.894 |
17.520 |
35.146 |
sextic |
6 |
103.527 |
100.573 |
102.813 |
101.287 |
201.860 |
99.965 |
101.967 |
100.199 |
101.725 |
203.692 |
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