Reduction formula for point group Ci



Characters for molecular motions
Motion E i
Cartesian 3N 144 0
Translation (x,y,z) 3 -3
Rotation (Rx,Ry,Rz) 3 3
Vibration 138 0



Decomposition into Irreducible representations
Motion Ag Au Total
Cartesian 3N 72 72 144
Translation (x,y,z) 0 3 3
Rotation (Rx,Ry,Rz) 3 0 3
Vibration 69 69 138



Molecule Parameter
Number of Atoms (N) 48
Number of internal coordinates 138
Number of independant internal coordinates 69
Number of vibrational modes 138





Force field analysis


Allowed / forbidden vibronational transitions
Operator Ag Au Total
Linear (IR) 69 69 69 / 69
Quadratic (Raman) 69 69 69 / 69
IR + Raman - - 0* / 0
* Center of inversion: Mutual Exclusion Principle



Characters of symmetric powers for vibration representation
Force field Tensor
Order
E i
linear 1 138 0
quadratic 2 9.591 69
cubic 3 447.580 0
quartic 4 15.777.195 2.415
quintic 5 448.072.338 0
sextic 6 10.679.057.389 57.155


Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field Tensor
Order
Ag Au
linear 1 69 69
quadratic 2 4.830 4.761
cubic 3 223.790 223.790
quartic 4 7.889.805 7.887.390
quintic 5 224.036.169 224.036.169
sextic 6 5.339.557.272 5.339.500.117


Literature




Character tables for chemically important point groups Character table for point group Ci Constructor University Bremen

Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement