Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441010.0783
6C1212.000098.900010120.0000
Total20 130.0783
Isotopomer Natural Abundance (%)89.3893


Determined Point Group: D5h








Representation ΓN


Characters of reducible representation
E 2C5 2(C5)2 5C'2 σh 2S5 2(S5)3 v
20 0.000 0.000 0 0 0.000 0.000 4

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



Properties of derivatives and isotopomers by single substitution, h(D5h)=20
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 210Cnoyes13C131.08169.9422
2 Cs 210Hnoyes2H131.08450.1395
Total Number of Atoms:20✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D5h
***Calculated as h( D5h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX20
DoubleX288
DoubleXY616
TripleX31848
TripleX2Y22160
TripleXYZ12336
QuadrupleX443232
QuadrupleX3Y50944
QuadrupleX2Y2881.432
QuadrupleX2YZ542.880
QuadrupleWXYZ125.808
QuintupleX572740
QuintupleVWXYZ093.024
SextupleX61281.904
SextupleUVWXYZ01.395.360

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 2C5 2(C5)2 5C'2 σh 2S5 2(S5)3 v
60 0.000 -0.000 0 0 -0.000 -0.000 4

Direct sum of irreducible representation
A'1 A'2 E'1 E'2 A''1 A''2 E''1 E''2
4 2 6 6 2 4 6 6

Molecular motions and force field analysis



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