Reduction formula for point group C5h
Your representation
E |
C5 |
(C5)2 |
(C5)3 |
(C5)4 |
h |
S5 |
(S5)7 |
(S5)3 |
(S5)9 |
210 |
0.0000 |
-0.0000 |
-0.0000 |
0.0000 |
10 |
-0.0000 |
-0.0000 |
-0.0000 |
-0.0000 |
can be reduced to
A' |
E'1 |
E'2 |
A'' |
E''1 |
E''2 |
22 |
22 |
22 |
20 |
20 |
20 |
Substraction of translational and rotational contributions results in
A' |
E'1 |
E'2 |
A'' |
E''1 |
E''2 |
21 |
21 |
22 |
19 |
19 |
20 |
Force field analysis
Infrared and Raman activities (harmonic approximation)
Method |
A' |
E'1 |
E'2 |
A'' |
E''1 |
E''2 |
Infrared |
- |
+ |
- |
+ |
- |
- |
Raman |
+ |
- |
+ |
- |
+ |
- |
Number of force field parameters
Force field |
No. 1 |
No. 2 |
No. 3 |
linear |
204 |
204 |
21 |
quadratic |
41616 |
20910 |
2107 |
cubic |
8489664 |
1435820 |
143699 |
quartic |
1731891456 |
74303685 |
7431450 |
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' |
E'1 |
E'2 |
A'' |
E''1 |
E''2 |
linear |
21 |
21 |
22 |
19 |
19 |
20 |
quadratic |
2107 |
2107 |
2105 |
2077 |
2076 |
2075 |
cubic |
143699 |
143701 |
143702 |
143461 |
143463 |
143464 |
quartic |
7431450 |
7431449 |
7431448 |
7429289 |
7429289 |
7429287 |
Number of independant internal coordinates |
21 |
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