Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441616.1252
6C1212.000098.900010120.0000
Total26 136.1252
Isotopomer Natural Abundance (%)89.3056


Determined Point Group: D2








Representation ΓN


Characters of reducible representation
E C2.(z) C2.(y) C2.(x)
26 0 0 2

Direct sum of irreducible representation
A B1 B2 B3
7 6 6 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 22Cyesyes13C137.12861.9866
2 C1 14Cyesyes13C137.12863.9732
3 C1 14Cyesyes13C137.12863.9732
4 C1 14Hyesyes2H137.13150.055735
5 C1 14Hyesyes2H137.13150.055735
6 C1 14Hyesyes2H137.13150.055735
7 C1 14Hyesyes2H137.13150.055735
Total Number of Atoms:26✅ 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
DoubleX291
DoubleXY163
TripleX3656
TripleX2Y1.956
TripleXYZ3.900
QuadrupleX43.796
QuadrupleX3Y14.956
QuadrupleX2Y222.542
QuadrupleX2YZ44.856
QuadrupleWXYZ89.700
QuintupleX516.478
QuintupleVWXYZ1.973.400
SextupleX657.772
SextupleUVWXYZ41.441.400

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)
78 0 0 -2

Direct sum of irreducible representation
A B1 B2 B3
19 20 20 19

Molecular motions and force field analysis



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