Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984411.0078
6C1212.000098.9000112.0000
17Cl3534.968975.76003104.9066
Total5 117.9144
Isotopomer Natural Abundance (%)42.9980


Determined Point Group: C3v








Representation ΓN


Characters of reducible representation
E 2C3 v
5 2 3

Direct sum of irreducible representation
A1 A2 E
3 0 1



Properties of derivatives and isotopomers by single substitution, h(C3v)=6
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C3v 61Cnoyes13C118.91770.4782
2 C3v 61Hnoyes2H118.92070.006709
3 Cs 23Clnoyes37Cl119.911441.2726
Total Number of Atoms:5✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group C3v
***Calculated as h( C3v)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX30
DoubleX240
DoubleXY61
TripleX340
TripleX2Y62
TripleXYZ67
QuadrupleX430
QuadrupleX3Y61
QuadrupleX2Y262
QuadrupleX2YZ67
QuadrupleWXYZ020
QuintupleX510
QuintupleVWXYZ020
SextupleX600
SextupleUVWXYZ00

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 2C3 v
15 0 3

Direct sum of irreducible representation
A1 A2 E
4 1 5

Molecular motions and force field analysis



Last update April, 29th 2022 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement