Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441212.0939
5B1111.009380.100012132.1117
Total24 144.2056
Isotopomer Natural Abundance (%)6.9627


Determined Point Group: Ih








Representation ΓN


Characters of reducible representation
E 12C5 12(C5)2 20C3 15C2 i 12S10 12(S10)3 20S6 15σd
24 4.000 4.000 0 0 0 0.000 0.000 0 8

Direct sum of irreducible representation
Ag T1g T2g Gg Hg Au T1u T2u Gu Hu
2 0 0 0 2 0 2 2 0 0



Properties of derivatives and isotopomers by single substitution, h(Ih)=120
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C5v 1012Bnoyes10B143.209220.7577
2 C5v 1012Hnoyes2H145.21180.013036
Total Number of Atoms:24✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group Ih
***Calculated as h( Ih)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX20
DoubleX2100
DoubleXY140
TripleX3304
TripleX2Y5824
TripleXYZ8464
QuadrupleX48256
QuadrupleX3Y182264
QuadrupleX2Y2234432
QuadrupleX2YZ322904
QuadrupleWXYZ4201.920
QuintupleX5182264
QuintupleVWXYZ1.68041.664
SextupleX6362976
SextupleUVWXYZ5.040807.686

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 12C5 12(C5)2 20C3 15C2 i 12S10 12(S10)3 20S6 15σd
72 6.472 -2.472 0 0 0 0.000 -0.000 0 8

Direct sum of irreducible representation
Ag T1g T2g Gg Hg Au T1u T2u Gu Hu
2 2 0 2 4 0 4 2 2 2

Molecular motions and force field analysis



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