Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441010.0783
6C1212.000098.9000560.0000
Total15 70.0783
Isotopomer Natural Abundance (%)94.4722


Determined Point Group: C2








Representation ΓN


Characters of reducible representation
E C2
15 1

Direct sum of irreducible representation
A B
8 7



Properties of derivatives and isotopomers by single substitution, h(C2)=2
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C2 21Cyesyes13C71.08161.0508
2 C1 12Cyesyes13C71.08162.1015
3 C1 12Cyesyes13C71.08162.1015
4 C1 12Hyesyes2H71.08450.029480
5 C1 12Hyesyes2H71.08450.029480
6 C1 12Hyesyes2H71.08450.029480
7 C1 12Hyesyes2H71.08450.029480
8 C1 12Hyesyes2H71.08450.029480
Total Number of Atoms:15✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group C2
***Calculated as h( C2)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternChiral
Isomers
SingleX8
DoubleX256
DoubleXY105
TripleX3231
TripleX2Y686
TripleXYZ1.365
QuadrupleX4693
QuadrupleX3Y2.730
QuadrupleX2Y24.116
QuadrupleX2YZ8.190
QuadrupleWXYZ16.380
QuintupleX51.512
QuintupleVWXYZ180.180
SextupleX62.520
SextupleUVWXYZ1.801.800

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
45 -1

Direct sum of irreducible representation
A B
22 23

Molecular motions and force field analysis



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