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
7N1414.003199.6340114.0031
Total6 41.0265
Isotopomer Natural Abundance (%)97.4085


Determined Point Group: C3v








Representation ΓN


Characters of reducible representation
E 2C3 v
6 3 4

Direct sum of irreducible representation
A1 A2 E
4 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 61Cnoyes13C42.02991.0834
2 C3v 61Cnoyes13C42.02991.0834
3 C3v 61Nnoyes15N42.02360.3578
4 Cs 23Hnoyes2H42.03280.045594
Total Number of Atoms:6✅ 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
DoubleX270
DoubleXY121
TripleX380
TripleX2Y163
TripleXYZ2410
QuadrupleX470
QuadrupleX3Y163
QuadrupleX2Y2186
QuadrupleX2YZ2418
QuadrupleWXYZ2448
QuintupleX540
QuintupleVWXYZ0120
SextupleX610
SextupleUVWXYZ0120

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
18 0 4

Direct sum of irreducible representation
A1 A2 E
5 1 6

Molecular motions and force field analysis



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