Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984444.0313
6C1212.000098.9000336.0000
8O1615.994999.7620115.9949
Total8 56.0262
Isotopomer Natural Abundance (%)96.4457


Determined Point Group: Cs








Representation ΓN


Characters of reducible representation
E σh
8 8

Direct sum of irreducible representation
A' A''
8 0



Properties of derivatives and isotopomers by single substitution, h(Cs)=2
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 21Cnoyes13C57.02961.0727
2 Cs 21Cnoyes13C57.02961.0727
3 Cs 21Cnoyes13C57.02961.0727
4 Cs 21Onoyes18O
17O
58.0305
57.0304
0.1934
0.036737
5 Cs 21Hnoyes2H57.03250.015048
6 Cs 21Hnoyes2H57.03250.015048
7 Cs 21Hnoyes2H57.03250.015048
8 Cs 21Hnoyes2H57.03250.015048
Total Number of Atoms:8✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group Cs
***Calculated as h( Cs)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX80
DoubleX2280
DoubleXY560
TripleX3560
TripleX2Y1680
TripleXYZ3360
QuadrupleX4700
QuadrupleX3Y2800
QuadrupleX2Y24200
QuadrupleX2YZ8400
QuadrupleWXYZ1.6800
QuintupleX5560
QuintupleVWXYZ6.7200
SextupleX6280
SextupleUVWXYZ20.1600

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 σh
24 8

Direct sum of irreducible representation
A' A''
16 8

Molecular motions and force field analysis



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