Reduction formula for point group C4
Characters for molecular motions
| Motion |
E |
C4 |
C2 |
(C4)3 |
| Cartesian 3N |
39 |
5 |
-5 |
5 |
| Translation (x,y,z) |
3 |
1 |
-1 |
1 |
| Rotation (Rx,Ry,Rz) |
3 |
1 |
-1 |
1 |
| Vibration |
33 |
3 |
-3 |
3 |
Decomposition into Irreducible representations
| Motion |
A |
B |
E |
Total |
| Cartesian 3N |
11 |
6 |
11 |
28 |
| Translation (x,y,z) |
1 |
0 |
1 |
2 |
| Rotation (Rx,Ry,Rz) |
1 |
0 |
1 |
2 |
| Vibration |
9 |
6 |
9 |
24 |
Molecule Parameter
| Number of Atoms (N) |
13 |
| Number of internal coordinates |
33 |
| Number of independant internal coordinates |
9 |
| Number of vibrational modes |
24 |
Force field analysis
Allowed / forbidden vibronational transitions
| Operator |
A |
B |
E |
Total |
| Linear (IR) |
9 |
6 |
9 |
18 / 6 |
| Quadratic (Raman) |
9 |
6 |
9 |
24 / 0 |
| IR + Raman |
9 |
- |
9 |
18 / 0 |
Characters of symmetric powers for vibration representation
| Force field |
Tensor
Order |
E |
C4 |
C2 |
(C4)3 |
| linear |
1 |
33 |
3 |
-3 |
3 |
| quadratic |
2 |
561 |
3 |
21 |
3 |
| cubic |
3 |
6.545 |
1 |
-55 |
1 |
| quartic |
4 |
58.905 |
9 |
225 |
9 |
| quintic |
5 |
435.897 |
27 |
-531 |
27 |
| sextic |
6 |
2.760.681 |
27 |
1.653 |
27 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
| Force field |
Tensor
Order |
A |
B |
E |
| linear |
1 |
9 |
6 |
9 |
| quadratic |
2 |
147 |
144 |
135 |
| cubic |
3 |
1.623 |
1.622 |
1.650 |
| quartic |
4 |
14.787 |
14.778 |
14.670 |
| quintic |
5 |
108.855 |
108.828 |
109.107 |
| sextic |
6 |
690.597 |
690.570 |
689.757 |
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