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	18	6	-6	6	6
Translation (x,y,z)	3	1	-1	1	1
Rotation (R_x,R_y)^*	2	0	-2	0	0
Vibration	13	5	-3	5	5

* Linear molecule

**Decomposition into Irreducible representations**
Motion	A₁	A₂	B₁	B₂	E	Total
Cartesian 3N	6	0	0	0	6	12
Translation (x,y,z)	1	0	0	0	1	2
Rotation (R_x,R_y)^*	0	0	0	0	1	1
Vibration	5	0	0	0	4	9

* Linear molecule

**Molecule Parameter**
Number of Atoms (N)	6
Number of internal coordinates	13
Number of independant internal coordinates	5
Number of vibrational modes	9

Force field analysis

**Allowed / forbidden vibronational transitions**
Operator	A₁	A₂	B₁	B₂	E	Total
Linear (IR)	5	0	0	0	4	9 / 0
Quadratic (Raman)	5	0	0	0	4	9 / 0
IR + Raman	5	0	-	-	4	9 / 0

**Characters of symmetric powers for vibration representation**
Force field	Tensor Order	E	2C₄ (z)	C₂	2_v	2_d
linear	1	13	5	-3	5	5
quadratic	2	91	11	11	19	19
cubic	3	455	15	-25	55	55
quartic	4	1.820	20	60	140	140
quintic	5	6.188	36	-116	316	316
sextic	6	18.564	60	228	660	660

Decomposition into Irreducible representations
Number of nonvanshing force constants
Force field	Tensor Order	A₁	A₂	B₁	B₂	E
linear	1	5	0	0	0	4
quadratic	2	25	6	10	10	20
cubic	3	85	30	50	50	120
quartic	4	310	170	230	230	440
quintic	5	926	610	750	750	1.576
sextic	6	2.694	2.034	2.334	2.334	4.584

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