Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441212.0939
6C1212.000098.900012144.0000
24Cr5251.940583.7890151.9405
Total25 208.0344
Isotopomer Natural Abundance (%)73.2368


Determined Point Group: D6h








Representation ΓN


Characters of reducible representation
E 2C6 2C3 C2 3C'2 3C''2 i 2S3 2S6 σh d v
25 1 1 1 1 1 1 1 1 1 1 9

Direct sum of irreducible representation
A1g A2g B1g B2g E1g E2g A1u A2u B1u B2u E1u E2u
3 0 0 2 2 2 0 2 2 0 2 2



Properties of derivatives and isotopomers by single substitution, h(D6h)=24
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 D6h 241Crnono53Cr
50Cr
54Cr
209.0345
206.0399
210.0328
8.3045
3.7978
2.0672
2 Cs 212Cnoyes13C209.03789.7748
3 Cs 212Hnoyes2H209.04070.1371
Total Number of Atoms:25✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D6h
***Calculated as h( D6h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX30
DoubleX2168
DoubleXY1816
TripleX34478
TripleX2Y86248
TripleXYZ126512
QuadrupleX4138478
QuadrupleX3Y2701.974
QuadrupleX2Y24023.000
QuadrupleX2YZ5226.064
QuadrupleWXYZ75612.272
QuintupleX52902.088
QuintupleVWXYZ3.780263.760
SextupleX66327.130
SextupleUVWXYZ15.1205.305.440

Further Reading

  • P.W. Fowler, J. Chem. Soc. Faraday Trans. 91(15) 2241 (1995)
    Isomer Counting using Point Group Symmetry




Representation Γ3N


Characters of reducible representation
E 2C6 2C3 C2 3C'2 3C''2 i 2S3 2S6 σh d v
75 2 0 -1 -1 -1 -3 -2 0 1 1 9

Direct sum of irreducible representation
A1g A2g B1g B2g E1g E2g A1u A2u B1u B2u E1u E2u
4 2 2 4 6 6 2 5 4 2 7 6

Molecular motions and force field analysis



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