Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984422.0157
6C1212.000098.9000224.0000
17Cl3534.968975.7600269.9377
35Br7978.918350.69002157.8367
Total8 253.7900
Isotopomer Natural Abundance (%)14.4205


Determined Point Group: Ci








Representation ΓN


Characters of reducible representation
E i
8 0

Direct sum of irreducible representation
Ag Au
4 4



Properties of derivatives and isotopomers by single substitution, h(Ci)=2
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C1 12Cyesyes13C254.79340.3208
2 C1 12Hyesyes2H254.79630.004500
3 C1 12Bryesyes81Br255.788028.0559
4 C1 12Clyesyes37Cl255.78719.2279
Total Number of Atoms:8✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group Ci
***Calculated as h( Ci)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX04
DoubleX2412
DoubleXY028
TripleX3028
TripleX2Y084
TripleXYZ0168
QuadrupleX4632
QuadrupleX3Y0140
QuadrupleX2Y212204
QuadrupleX2YZ0420
QuadrupleWXYZ0840
QuintupleX5028
QuintupleVWXYZ03.360
SextupleX6412
SextupleUVWXYZ010.080

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 i
24 0

Direct sum of irreducible representation
Ag Au
12 12

Molecular motions and force field analysis



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