Reduction formula for point group I
Your representation
E |
12C5 |
12(C5)2 |
20C3 |
15C2 |
120 |
0.0000 |
-0.0000 |
0 |
0 |
can be reduced to
Substraction of translational and rotational contributions results in
Force field analysis
Infrared and Raman activities (harmonic approximation)
Method |
A |
T1 |
T2 |
G |
H |
Infrared |
- |
+ |
- |
- |
- |
Raman |
+ |
- |
- |
- |
+ |
Number of force field parameters
Force field |
No. 1 |
No. 2 |
No. 3 |
linear |
114 |
114 |
2 |
quadratic |
12996 |
6555 |
125 |
cubic |
1481544 |
253460 |
4264 |
quartic |
168896016 |
7413705 |
124005 |
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 |
A |
T1 |
T2 |
G |
H |
linear |
2 |
4 |
6 |
8 |
10 |
quadratic |
125 |
315 |
312 |
436 |
561 |
cubic |
4264 |
12642 |
12644 |
16912 |
21138 |
quartic |
124005 |
370245 |
370242 |
494246 |
618251 |
Number of independant internal coordinates |
2 |
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