Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984444.0313
6C1212.000098.9000896.0000
17Cl3534.968975.76004139.8754
Total16 239.9067
Isotopomer Natural Abundance (%)30.1342


Determined Point Group: S4








Representation ΓN


Characters of reducible representation
E S4 C2 (S4)3
16 0 0 0

Direct sum of irreducible representation
A B E*
4 4 4



Properties of derivatives and isotopomers by single substitution, h(S4)=4
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C1 14Cyesyes13C240.91011.3407
2 C1 14Cyesyes13C240.91011.3407
3 C1 14Clyesyes37Cl241.903838.5666
4 C1 14Hyesyes2H240.91300.018807
Total Number of Atoms:16✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group S4
***Calculated as h( S4)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX04
DoubleX2032
DoubleXY060
TripleX30140
TripleX2Y0420
TripleXYZ0840
QuadrupleX44460
QuadrupleX3Y01.820
QuadrupleX2Y202.744
QuadrupleX2YZ05.460
QuadrupleWXYZ010.920
QuintupleX501.092
QuintupleVWXYZ0131.040
SextupleX602.016
SextupleUVWXYZ01.441.440

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 S4 C2 (S4)3
48 0 0 0

Direct sum of irreducible representation
A B E*
12 12 12

Molecular motions and force field analysis



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