Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441010.0783
6C1212.000098.900012144.0000
Total22 154.0783
Isotopomer Natural Abundance (%)87.4335


Determined Point Group: D2








Representation ΓN


Characters of reducible representation
E C2.(z) C2.(y) C2.(x)
22 0 0 6

Direct sum of irreducible representation
A B1 B2 B3
7 4 4 7



Properties of derivatives and isotopomers by single substitution, h(D2)=4
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C2 22Cyesyes13C155.08161.9449
2 C1 14Cyesyes13C155.08163.8899
3 C1 14Cyesyes13C155.08163.8899
4 C2 22Cyesyes13C155.08161.9449
5 C2 22Hyesyes2H155.08450.027284
6 C1 14Hyesyes2H155.08450.054567
7 C1 14Hyesyes2H155.08450.054567
Total Number of Atoms:22✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D2
***Calculated as h( D2)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternChiral
Isomers
SingleX7
DoubleX269
DoubleXY123
TripleX3402
TripleX2Y1.182
TripleXYZ2.340
QuadrupleX41.897
QuadrupleX3Y7.390
QuadrupleX2Y211.124
QuadrupleX2YZ22.050
QuadrupleWXYZ43.980
QuintupleX56.667
QuintupleVWXYZ790.200
SextupleX618.885
SextupleUVWXYZ13.430.520

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 C2.(z) C2.(y) C2.(x)
66 0 0 -6

Direct sum of irreducible representation
A B1 B2 B3
15 18 18 15

Molecular motions and force field analysis



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