Reduction formula for point group D4d
Your representation
E |
2S8 |
2C4 |
2(S8)3 |
C2 |
4C'2 |
4d |
72 |
0.0000 |
0 |
-0.0000 |
0 |
-2 |
4 |
can be reduced to
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
5 |
4 |
3 |
6 |
9 |
9 |
9 |
Substraction of translational and rotational contributions results in
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
5 |
3 |
3 |
5 |
8 |
9 |
8 |
Force field analysis
Infrared and Raman activities (harmonic approximation)
Method |
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
Infrared |
- |
- |
- |
+ |
+ |
- |
- |
Raman |
+ |
- |
- |
- |
- |
+ |
+ |
No. 1 : Total number of force constants .
No. 2 : Total number of force constants k.
No. 3 : Total number of nonvanishing force constants k.
Symmetry properties of force field parameters
Force field |
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
linear |
5 |
3 |
3 |
5 |
8 |
9 |
8 |
quadratic |
159 |
122 |
139 |
143 |
272 |
280 |
272 |
cubic |
3172 |
3100 |
3100 |
3172 |
6256 |
6274 |
6256 |
quartic |
54424 |
53723 |
54003 |
54143 |
107984 |
108136 |
107984 |
Number of independant internal coordinates |
5 |
Literature
- J.K.G. Watson, J. Mol. Spec. 41 229 (1972)
The Numbers of Structural Parameters and Potential Constants of Molecules
Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement