Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441616.1252
6C1212.000098.900019228.0000
Total35 244.1252
Isotopomer Natural Abundance (%)80.8436


Determined Point Group: C3








Representation ΓN


Characters of reducible representation
E C3 (C3)2
35 2 2

Direct sum of irreducible representation
A E*
13 11



Properties of derivatives and isotopomers by single substitution, h(C3)=3
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C3 31Cyesyes13C245.12860.8992
2 C3 31Hyesyes2H245.13150.012614
3 C1 13Cyesyes13C245.12862.6975
4 C1 13Cyesyes13C245.12862.6975
5 C1 13Cyesyes13C245.12862.6975
6 C1 13Cyesyes13C245.12862.6975
7 C1 13Cyesyes13C245.12862.6975
8 C1 13Cyesyes13C245.12862.6975
9 C1 13Hyesyes2H245.13150.037841
10 C1 13Hyesyes2H245.13150.037841
11 C1 13Hyesyes2H245.13150.037841
12 C1 13Hyesyes2H245.13150.037841
13 C1 13Hyesyes2H245.13150.037841
Total Number of Atoms:35✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group C3
***Calculated as h( C3)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternChiral
Isomers
SingleX13
DoubleX2199
DoubleXY398
TripleX32.189
TripleX2Y6.545
TripleXYZ13.090
QuadrupleX417.468
QuadrupleX3Y69.828
QuadrupleX2Y2104.720
QuadrupleX2YZ209.440
QuadrupleWXYZ418.880
QuintupleX5108.218
QuintupleVWXYZ12.985.280
SextupleX6541.090
SextupleUVWXYZ389.558.400

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 C3 (C3)2
105 0 0

Direct sum of irreducible representation
A E*
35 35

Molecular motions and force field analysis



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