Reduction formula for point group D2



Characters for molecular motions
Motion E C2 (z) C2 (y) C2 (x)
Cartesian 3N 252 0 0 0
Translation 3 -1 -1 -1
Rotation 3 -1 -1 -1
Vibration 246 2 2 2



Decomposition into Irreducible representations
Motion A B1 B2 B3 Total
Cartesian 3N 63 63 63 63 252
Translation 0 1 1 1 3
Rotation 0 1 1 1 3
Vibration 63 61 61 61 246



Molecule Parameter
Number of Atoms (N) 84
Number of internal coordinates 246
Number of independant internal coordinates 63
Number of vibrational modes 246





Force field analysis


Allowed / forbidden vibronational transitions
Operator A B1 B2 B3 Total
Linear (IR) 63 61 61 61 183 / 63
Quadratic (Raman) 63 61 61 61 246 / 0
IR + Raman - 61 61 61 183 / 0



Characters of symmetric powers for vibration representation
Force field Tensor
Order
E C2 (z) C2 (y) C2 (x)
linear 1 246 2 2 2
quadratic 2 30.381 125 125 125
cubic 3 2.511.496 248 248 248
quartic 4 156.340.626 7.874 7.874 7.874
quintic 5 7.817.031.300 15.500 15.500 15.500
sextic 6 327.012.476.050 333.250 333.250 333.250


Decomposition into Irreducible representations
Force field Tensor
Order
A B1 B2 B3
linear 1 63 61 61 61
quadratic 2 7.689 7.564 7.564 7.564
cubic 3 628.060 627.812 627.812 627.812
quartic 4 39.091.062 39.083.188 39.083.188 39.083.188
quintic 5 1.954.269.450 1.954.253.950 1.954.253.950 1.954.253.950
sextic 6 81.753.368.950 81.753.035.700 81.753.035.700 81.753.035.700


Literature




Character tables for chemically important point groups Character table for point group D2 Jacobs University Bremen

Last update Mai, 23rd 2018 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement