Reduction formula for point group D2
Characters for molecular motions
Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
Cartesian 3N |
18 |
-6 |
0 |
0 |
Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
Rotation (Rx,Ry)* |
2 |
-2 |
0 |
0 |
Vibration |
13 |
-3 |
1 |
1 |
* Linear molecule
Decomposition into Irreducible representations
Motion |
A |
B1 |
B2 |
B3 |
Total |
Cartesian 3N |
3 |
3 |
6 |
6 |
18 |
Translation (x,y,z) |
0 |
1 |
1 |
1 |
3 |
Rotation (Rx,Ry)* |
0 |
0 |
1 |
1 |
2 |
Vibration |
3 |
2 |
4 |
4 |
13 |
* Linear molecule
Molecule Parameter
Number of Atoms (N) |
6 |
Number of internal coordinates |
13 |
Number of independant internal coordinates |
3 |
Number of vibrational modes |
13 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
B1 |
B2 |
B3 |
Total |
Linear (IR) |
3 |
2 |
4 |
4 |
10 / 3 |
Quadratic (Raman) |
3 |
2 |
4 |
4 |
13 / 0 |
IR + Raman |
- |
2 |
4 |
4 |
10 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
linear |
1 |
13 |
-3 |
1 |
1 |
quadratic |
2 |
91 |
11 |
7 |
7 |
cubic |
3 |
455 |
-25 |
7 |
7 |
quartic |
4 |
1.820 |
60 |
28 |
28 |
quintic |
5 |
6.188 |
-116 |
28 |
28 |
sextic |
6 |
18.564 |
228 |
84 |
84 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
B1 |
B2 |
B3 |
linear |
1 |
3 |
2 |
4 |
4 |
quadratic |
2 |
29 |
22 |
20 |
20 |
cubic |
3 |
111 |
104 |
120 |
120 |
quartic |
4 |
484 |
456 |
440 |
440 |
quintic |
5 |
1.532 |
1.504 |
1.576 |
1.576 |
sextic |
6 |
4.740 |
4.656 |
4.584 |
4.584 |
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