Reduction formula for point group D4d
Your representation
E |
2S8 |
2C4 |
2(S8)3 |
C2 |
4C'2 |
4d |
48 |
0.0000 |
0 |
-0.0000 |
0 |
0 |
4 |
can be reduced to
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
4 |
2 |
2 |
4 |
6 |
6 |
6 |
Substraction of translational and rotational contributions results in
A1 |
A2 |
B1 |
B2 |
E1 |
E2 |
E3 |
4 |
1 |
2 |
3 |
5 |
6 |
5 |
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 |
4 |
1 |
2 |
3 |
5 |
6 |
5 |
quadratic |
71 |
45 |
57 |
60 |
110 |
115 |
110 |
cubic |
865 |
795 |
817 |
843 |
1650 |
1662 |
1650 |
quartic |
9504 |
9159 |
9296 |
9366 |
18590 |
18655 |
18590 |
Number of independant internal coordinates |
4 |
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