Results for Point Group C2



Characters of representations for molecular motions
Motion E C2
Cartesian 3N 156 0
Translation (x,y,z) 3 -1
Rotation (Rx,Ry,Rz) 3 -1
Vibration 150 2


Decomposition to irreducible representations
Motion A B Total
Cartesian 3N 78 78 156
Translation (x,y,z) 1 2 3
Rotation (Rx,Ry,Rz) 1 2 3
Vibration 76 74 150



Molecular parameter
Number of Atoms (N) 52
Number of internal coordinates 150
Number of independant internal coordinates 76
Number of vibrational modes 150


Force field analysis


Allowed / forbidden vibronational transitions
Operator A B Total
Linear (IR) 76 74 150 / 0
Quadratic (Raman) 76 74 150 / 0
IR + Raman 76 74 150 / 0


Characters of force fields
(Symmetric powers of vibration representation)
Force field E C2
linear 150 2
quadratic 11.325 77
cubic 573.800 152
quartic 21.947.850 3.002
quintic 675.993.780 5.852
sextic 17.463.172.650 79.002


Decomposition to irreducible representations
Column with number of nonvanshing force constants highlighted
Force field A B
linear 76 74
quadratic 5.701 5.624
cubic 286.976 286.824
quartic 10.975.426 10.972.424
quintic 337.999.816 337.993.964
sextic 8.731.625.826 8.731.546.824


Further Reading



Contributions to nonvanishing force field constants


pos(X) : Position of irreducible representation (irrep) X in character table of C2

Subtotal: <Number of nonvanishing force constants in subsection> / <number of nonzero irrep combinations in subsection> / <number of irrep combinations in subsection>
Total: <Number of nonvanishing force constants in force field> / <number of nonzero irrep combinations in force field> / <number of irrep combinations in force field>


Contributions to nonvanishing quadratic force field constants
Irrep combinations (i,i) with indices: pos(A) ≤ i ≤ pos(B)
..2.926. AA...2.775. BB.
Subtotal: 5.701 / 2 / 2
Irrep combinations (i,j) with indices: pos(A) ≤ i ≤ j ≤ pos(B)
Subtotal: 0 / 0 / 1
Total: 5.701 / 2 / 3


Contributions to nonvanishing cubic force field constants
Irrep combinations (i,i,i) with indices: pos(A) ≤ i ≤ pos(B)
..76.076. AAA.
Subtotal: 76.076 / 1 / 2
Irrep combinations (i,i,j) (i,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(B)
..210.900. ABB.
Subtotal: 210.900 / 1 / 2
Irrep combinations (i,j,k) with indices: pos(A) ≤ i ≤ j ≤ k ≤ pos(B)
Subtotal: 0 / 0 / 0
Total: 286.976 / 2 / 4


Contributions to nonvanishing quartic force field constants
Irrep combinations (i,i,i,i) with indices: pos(A) ≤ i ≤ pos(B)
..1.502.501. AAAA...1.353.275. BBBB.
Subtotal: 2.855.776 / 2 / 2
Irrep combinations (i,i,i,j) (i,j,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(B)
Subtotal: 0 / 0 / 2
Irrep combinations (i,i,j,j) with indices: pos(A) ≤ i ≤ j ≤ pos(B)
..8.119.650. AABB.
Subtotal: 8.119.650 / 1 / 1
Irrep combinations (i,i,j,k) (i,j,j,k) (i,j,k,k) with indices: pos(A) ≤ i ≤ j ≤ k ≤ pos(B)
Subtotal: 0 / 0 / 0
Irrep combinations (i,j,k,l) with indices: pos(A) ≤ i ≤ j ≤ k ≤ l ≤ pos(B)
Subtotal: 0 / 0 / 0
Total: 10.975.426 / 3 / 5


Calculate contributions to

A B
Show only nonzero contributions Show all contributions
Up to quartic force fieldUp to quintic force fieldUp to sextic force field






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