Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98444848.3756
6C1212.000098.900024288.0000
7N1414.003199.63408112.0246
Total80 448.4002
Isotopomer Natural Abundance (%)73.9127


Determined Point Group: O








Representation ΓN


Characters of reducible representation
E 8C3 6C2 6C4 3C2
80 2 0 0 0

Direct sum of irreducible representation
A1 A2 E T1 T2
4 4 6 10 10



Properties of derivatives and isotopomers by single substitution, h(O)=24
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C3 38Nyesyes15N449.39722.1721
2 C1 124Cyesyes13C449.403519.7300
3 C1 124Hyesyes2H449.40650.2768
4 C1 124Hyesyes2H449.40650.2768
Total Number of Atoms:80✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group O
***Calculated as h( O)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternChiral
Isomers
SingleX4
DoubleX2147
DoubleXY264
TripleX33.432
TripleX2Y10.270
TripleXYZ20.540
QuadrupleX466.214
QuadrupleX3Y263.614
QuadrupleX2Y2395.980
QuadrupleX2YZ790.790
QuadrupleWXYZ1.581.580
QuintupleX51.001.676
QuintupleVWXYZ120.200.080
SextupleX612.524.655
SextupleUVWXYZ9.015.006.000

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 8C3 6C2 6C4 3C2
240 0 0 0 0

Direct sum of irreducible representation
A1 A2 E T1 T2
10 10 20 30 30

Molecular motions and force field analysis



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