Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984466.0470
6C1212.000098.9000336.0000
Total9 42.0470
Isotopomer Natural Abundance (%)96.6457


Determined Point Group: D3h








Representation ΓN


Characters of reducible representation
E 2C3 3C'2 σh 2S3 v
9 0 1 3 0 3

Direct sum of irreducible representation
A'1 A'2 E' A''1 A''2 E''
2 0 2 0 1 1



Properties of derivatives and isotopomers by single substitution, h(D3h)=12
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C2v 43Cnoyes13C43.05033.2248
2 Cs 26Hnoyes2H43.05320.090474
Total Number of Atoms:9✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D3h
***Calculated as h( D3h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX20
DoubleX242
DoubleXY44
TripleX375
TripleX2Y818
TripleXYZ440
QuadrupleX488
QuadrupleX3Y1236
QuadrupleX2Y21658
QuadrupleX2YZ12120
QuadrupleWXYZ0252
QuintupleX588
QuintupleVWXYZ01.260
SextupleX675
SextupleUVWXYZ05.040

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 3C'2 σh 2S3 v
27 0 -1 3 0 3

Direct sum of irreducible representation
A'1 A'2 E' A''1 A''2 E''
3 2 5 1 3 4

Molecular motions and force field analysis



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