Reduction formula for point group D2
Characters for molecular motions
Motion |
E |
C2 (z) |
C2 (y) |
C2 (x) |
Cartesian 3N |
75 |
-1 |
-1 |
-1 |
Translation (x,y,z) |
3 |
-1 |
-1 |
-1 |
Rotation (Rx,Ry,Rz) |
3 |
-1 |
-1 |
-1 |
Vibration |
69 |
1 |
1 |
1 |
Decomposition into Irreducible representations
Motion |
A |
B1 |
B2 |
B3 |
Total |
Cartesian 3N |
18 |
19 |
19 |
19 |
75 |
Translation (x,y,z) |
0 |
1 |
1 |
1 |
3 |
Rotation (Rx,Ry,Rz) |
0 |
1 |
1 |
1 |
3 |
Vibration |
18 |
17 |
17 |
17 |
69 |
Molecule Parameter
Number of Atoms (N) |
25 |
Number of internal coordinates |
69 |
Number of independant internal coordinates |
18 |
Number of vibrational modes |
69 |
Force field analysis
Allowed / forbidden vibronational transitions
Operator |
A |
B1 |
B2 |
B3 |
Total |
Linear (IR) |
18 |
17 |
17 |
17 |
51 / 18 |
Quadratic (Raman) |
18 |
17 |
17 |
17 |
69 / 0 |
IR + Raman |
- |
17 |
17 |
17 |
51 / 0 |
Characters of symmetric powers for vibration representation
Force field |
Tensor Order |
E |
C2 (z) |
C2 (y) |
C2 (x) |
linear |
1 |
69 |
1 |
1 |
1 |
quadratic |
2 |
2.415 |
35 |
35 |
35 |
cubic |
3 |
57.155 |
35 |
35 |
35 |
quartic |
4 |
1.028.790 |
630 |
630 |
630 |
quintic |
5 |
15.020.334 |
630 |
630 |
630 |
sextic |
6 |
185.250.786 |
7.770 |
7.770 |
7.770 |
Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field |
Tensor Order |
A |
B1 |
B2 |
B3 |
linear |
1 |
18 |
17 |
17 |
17 |
quadratic |
2 |
630 |
595 |
595 |
595 |
cubic |
3 |
14.315 |
14.280 |
14.280 |
14.280 |
quartic |
4 |
257.670 |
257.040 |
257.040 |
257.040 |
quintic |
5 |
3.755.556 |
3.754.926 |
3.754.926 |
3.754.926 |
sextic |
6 |
46.318.524 |
46.310.754 |
46.310.754 |
46.310.754 |
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