Reduction formula for point group C4v

Reduction formula for point group C_4v

**Characters for molecular motions**
Motion	E	2C₄ (z)	C₂	2_v	2_d
Cartesian 3N	15	5	-5	5	5
Translation (x,y,z)	3	1	-1	1	1
Rotation (R_x,R_y)^*	2	0	-2	0	0
Vibration	10	4	-2	4	4

* Linear molecule

**Decomposition into Irreducible representations**
Motion	A₁	A₂	B₁	B₂	E	Total
Cartesian 3N	5	0	0	0	5	10
Translation (x,y,z)	1	0	0	0	1	2
Rotation (R_x,R_y)^*	0	0	0	0	1	1
Vibration	4	0	0	0	3	7

* Linear molecule

**Molecule Parameter**
Number of Atoms (N)	5
Number of internal coordinates	10
Number of independant internal coordinates	4
Number of vibrational modes	7

Force field analysis

**Allowed / forbidden vibronational transitions**
Operator	A₁	A₂	B₁	B₂	E	Total
Linear (IR)	4	0	0	0	3	7 / 0
Quadratic (Raman)	4	0	0	0	3	7 / 0
IR + Raman	4	0	-	-	3	7 / 0

**Characters of symmetric powers for vibration representation**
Force field	Tensor Order	E	2C₄ (z)	C₂	2_v	2_d
linear	1	10	4	-2	4	4
quadratic	2	55	7	7	13	13
cubic	3	220	8	-12	32	32
quartic	4	715	11	27	71	71
quintic	5	2.002	20	-42	140	140
sextic	6	5.005	29	77	259	259

Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field	Tensor Order	A₁	A₂	B₁	B₂	E
linear	1	4	0	0	0	3
quadratic	2	16	3	6	6	12
cubic	3	44	12	24	24	58
quartic	4	131	60	90	90	172
quintic	5	320	180	240	240	511
sextic	6	772	513	628	628	1.232

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 C4v

Constructor University Bremen

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