Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441010.0783
6C1212.000098.9000448.0000
Total14 58.0783
Isotopomer Natural Abundance (%)95.5229


Determined Point Group: C2h








Representation ΓN


Characters of reducible representation
E C2 i σh
14 0 0 6

Direct sum of irreducible representation
Ag Bg Au Bu
5 2 2 5



Properties of derivatives and isotopomers by single substitution, h(C2h)=4
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 22Cnoyes13C59.08162.1249
2 Cs 22Cnoyes13C59.08162.1249
3 Cs 22Hnoyes2H59.08450.029808
4 C1 14Hyesyes2H59.08450.059616
5 C1 14Hyesyes2H59.08450.059616
Total Number of Atoms:14✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group C2h
***Calculated as h( C2h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX32
DoubleX21318
DoubleXY1538
TripleX32280
TripleX2Y42252
TripleXYZ60516
QuadrupleX451230
QuadrupleX3Y90956
QuadrupleX2Y21321.446
QuadrupleX2YZ1502.928
QuadrupleWXYZ1805.916
QuintupleX561470
QuintupleVWXYZ36059.880
SextupleX695712
SextupleUVWXYZ360540.360

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 C2 i σh
42 0 0 6

Direct sum of irreducible representation
Ag Bg Au Bu
12 9 9 12

Molecular motions and force field analysis



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