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 |
72 |
0 |
0 |
-2 |
-2 |
0 |
0 |
24 |
2 |
2 |
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 |
66 |
-2 |
2 |
0 |
0 |
0 |
0 |
24 |
2 |
2 |
Decomposition into Irreducible representations
Motion |
A1g |
A2g |
B1g |
B2g |
Eg |
A1u |
A2u |
B1u |
B2u |
Eu |
Total |
Cartesian 3N |
6 |
6 |
6 |
6 |
6 |
2 |
4 |
3 |
3 |
12 |
54 |
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 |
6 |
5 |
6 |
6 |
5 |
2 |
3 |
3 |
3 |
11 |
50 |
Molecule Parameter
Number of Atoms (N) |
24 |
Number of internal coordinates |
66 |
Number of independant internal coordinates |
6 |
Number of vibrational modes |
50 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A1g |
A2g |
B1g |
B2g |
Eg |
A1u |
A2u |
B1u |
B2u |
Eu |
Total |
Linear (IR) |
6 |
5 |
6 |
6 |
5 |
2 |
3 |
3 |
3 |
11 |
14 / 36 |
Quadratic (Raman) |
6 |
5 |
6 |
6 |
5 |
2 |
3 |
3 |
3 |
11 |
23 / 27 |
IR + Raman |
- |
5 |
- |
- |
- |
2 |
- |
3 |
3 |
- |
0* / 13 |
* 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 |
66 |
-2 |
2 |
0 |
0 |
0 |
0 |
24 |
2 |
2 |
quadratic |
2 |
2.211 |
3 |
35 |
33 |
33 |
33 |
1 |
321 |
35 |
35 |
cubic |
3 |
50.116 |
-4 |
68 |
0 |
0 |
0 |
0 |
3.104 |
68 |
68 |
quartic |
4 |
864.501 |
21 |
629 |
561 |
561 |
561 |
17 |
24.081 |
629 |
629 |
quintic |
5 |
12.103.014 |
-38 |
1.190 |
0 |
0 |
0 |
0 |
158.424 |
1.190 |
1.190 |
sextic |
6 |
143.218.999 |
55 |
7.735 |
6.545 |
6.545 |
6.545 |
17 |
914.641 |
7.735 |
7.735 |
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 |
6 |
5 |
6 |
6 |
5 |
2 |
3 |
3 |
3 |
11 |
quadratic |
2 |
180 |
146 |
162 |
162 |
236 |
118 |
119 |
118 |
118 |
308 |
cubic |
3 |
3.347 |
3.313 |
3.331 |
3.331 |
5.868 |
2.925 |
2.959 |
2.943 |
2.943 |
6.644 |
quartic |
4 |
55.913 |
55.318 |
55.606 |
55.606 |
105.044 |
52.514 |
52.548 |
52.530 |
52.530 |
110.924 |
quintic |
5 |
766.707 |
766.112 |
766.419 |
766.419 |
1.492.925 |
746.309 |
746.904 |
746.616 |
746.616 |
1.532.531 |
sextic |
6 |
9.012.824 |
9.005.684 |
9.009.236 |
9.009.236 |
17.787.896 |
8.893.804 |
8.894.399 |
8.894.092 |
8.894.092 |
18.014.920 |
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