Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984433.0235
6C1212.000098.9000224.0000
17Cl3534.968975.76003104.9066
Total8 131.9300
Isotopomer Natural Abundance (%)42.5118


Determined Point Group: C3v








Representation ΓN


Characters of reducible representation
E 2C3 v
8 2 4

Direct sum of irreducible representation
A1 A2 E
4 0 2



Properties of derivatives and isotopomers by single substitution, h(C3v)=6
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C3v 61Cnoyes13C132.93340.4728
2 C3v 61Cnoyes13C132.93340.4728
3 Cs 23Hnoyes2H132.93630.019899
4 Cs 23Clnoyes37Cl133.927140.8059
Total Number of Atoms:8✅ 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
SingleX40
DoubleX281
DoubleXY124
TripleX3124
TripleX2Y2018
TripleXYZ2444
QuadrupleX4146
QuadrupleX3Y2834
QuadrupleX2Y23254
QuadrupleX2YZ36122
QuadrupleWXYZ24268
QuintupleX5124
QuintupleVWXYZ01.120
SextupleX681
SextupleUVWXYZ03.360

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
24 0 4

Direct sum of irreducible representation
A1 A2 E
6 2 8

Molecular motions and force field analysis



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