Reduction formula for point group C2h

Reduction formula for point group C_2h

**Characters for molecular motions**
Motion	E	C₂ (z)	i	_h
Cartesian 3N	21	-3	-3	5
Translation (x,y,z)	3	-1	-3	1
Rotation (R_x,R_y,R_z)	3	-1	3	-1
Vibration	15	-1	-3	5

**Decomposition into Irreducible representations**
Motion	A_g	B_g	A_u	B_u	Total
Cartesian 3N	5	4	4	8	21
Translation (x,y,z)	0	0	1	2	3
Rotation (R_x,R_y,R_z)	1	2	0	0	3
Vibration	4	2	3	6	15

**Molecule Parameter**
Number of Atoms (N)	7
Number of internal coordinates	15
Number of independant internal coordinates	4
Number of vibrational modes	15

Force field analysis

**Allowed / forbidden vibronational transitions**
Operator	A_g	B_g	A_u	B_u	Total
Linear (IR)	4	2	3	6	9 / 6
Quadratic (Raman)	4	2	3	6	6 / 9
IR + Raman	-	-	-	-	0^* / 0

* Center of inversion: Mutual Exclusion Principle

**Characters of symmetric powers for vibration representation**
Force field	Tensor Order	E	C₂ (z)	i	_h
linear	1	15	-1	-3	5
quadratic	2	120	8	12	20
cubic	3	680	-8	-28	60
quartic	4	3.060	36	72	160
quintic	5	11.628	-36	-144	376
sextic	6	38.760	120	300	820

Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field	Tensor Order	A_g	B_g	A_u	B_u
linear	1	4	2	3	6
quadratic	2	40	26	24	30
cubic	3	176	150	160	194
quartic	4	832	734	716	778
quintic	5	2.956	2.786	2.840	3.046
sextic	6	10.000	9.530	9.440	9.790

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

Character tables for chemically important point groups

Character table for point group C2h

Constructor University Bremen

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