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: Cs








Representation ΓN


Characters of reducible representation
E σh
15 3

Direct sum of irreducible representation
A' A''
9 6



Properties of derivatives and isotopomers by single substitution, h(Cs)=2
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 21Cnoyes13C71.08161.0508
2 Cs 21Hnoyes2H71.08450.014740
3 Cs 21Hnoyes2H71.08450.014740
4 C1 12Cyesyes13C71.08162.1015
5 C1 12Cyesyes13C71.08162.1015
6 C1 12Hyesyes2H71.08450.029480
7 C1 12Hyesyes2H71.08450.029480
8 C1 12Hyesyes2H71.08450.029480
9 C1 12Hyesyes2H71.08450.029480
Total Number of Atoms:15✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group Cs
***Calculated as h( Cs)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX36
DoubleX2948
DoubleXY6102
TripleX319218
TripleX2Y21672
TripleXYZ61.362
QuadrupleX433666
QuadrupleX3Y362.712
QuadrupleX2Y2664.062
QuadrupleX2YZ368.172
QuadrupleWXYZ016.380
QuintupleX5511.476
QuintupleVWXYZ0180.180
SextupleX6652.470
SextupleUVWXYZ01.801.800

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 σh
45 3

Direct sum of irreducible representation
A' A''
24 21

Molecular motions and force field analysis



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