Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984466.0470
6C1212.000098.9000448.0000
8O1615.994999.7620695.9695
Total16 150.0164
Isotopomer Natural Abundance (%)94.2257


Determined Point Group: Ci








Representation ΓN


Characters of reducible representation
E i
16 0

Direct sum of irreducible representation
Ag Au
8 8



Properties of derivatives and isotopomers by single substitution, h(Ci)=2
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C1 12Cyesyes13C151.01982.0960
2 C1 12Cyesyes13C151.01982.0960
3 C1 12Oyesyes18O
17O
152.0207
151.0207
0.3778
0.071782
4 C1 12Hyesyes2H151.02270.029403
5 C1 12Oyesyes18O
17O
152.0207
151.0207
0.3778
0.071782
6 C1 12Hyesyes2H151.02270.029403
7 C1 12Oyesyes18O
17O
152.0207
151.0207
0.3778
0.071782
8 C1 12Hyesyes2H151.02270.029403
Total Number of Atoms:16✅ 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
SingleX08
DoubleX2856
DoubleXY0120
TripleX30280
TripleX2Y0840
TripleXYZ01.680
QuadrupleX428896
QuadrupleX3Y03.640
QuadrupleX2Y2565.432
QuadrupleX2YZ010.920
QuadrupleWXYZ021.840
QuintupleX502.184
QuintupleVWXYZ0262.080
SextupleX6563.976
SextupleUVWXYZ02.882.880

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
48 0

Direct sum of irreducible representation
Ag Au
24 24

Molecular motions and force field analysis



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