Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984488.0626
6C1212.000098.9000448.0000
Total12 56.0626
Isotopomer Natural Abundance (%)95.5527


Determined Point Group: D2d








Representation ΓN


Characters of reducible representation
E 2S4 C2 2C'2 d
12 0 0 0 6

Direct sum of irreducible representation
A1 A2 B1 B2 E
3 0 0 3 3



Properties of derivatives and isotopomers by single substitution, h(D2d)=8
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 24Cnoyes13C57.06604.2511
2 Cs 24Hnoyes2H57.06890.059634
3 Cs 24Hnoyes2H57.06890.059634
Total Number of Atoms:12✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D2d
***Calculated as h( D2d)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX30
DoubleX296
DoubleXY159
TripleX31918
TripleX2Y3963
TripleXYZ60135
QuadrupleX43351
QuadrupleX3Y75210
QuadrupleX2Y293336
QuadrupleX2YZ135675
QuadrupleWXYZ1801.395
QuintupleX54278
QuintupleVWXYZ36011.700
SextupleX646100
SextupleUVWXYZ36082.980

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 2S4 C2 2C'2 d
36 0 0 0 6

Direct sum of irreducible representation
A1 A2 B1 B2 E
6 3 3 6 9

Molecular motions and force field analysis



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