Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441212.0939
6C1212.000098.900018216.0000
Total30 228.0939
Isotopomer Natural Abundance (%)81.7938


Determined Point Group: C2h








Representation ΓN


Characters of reducible representation
E C2 i σh
30 0 0 30

Direct sum of irreducible representation
Ag Bg Au Bu
15 0 0 15



Properties of derivatives and isotopomers by single substitution, h(C2h)=4
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 22Cnoyes13C229.09731.8195
2 Cs 22Cnoyes13C229.09731.8195
3 Cs 22Cnoyes13C229.09731.8195
4 Cs 22Cnoyes13C229.09731.8195
5 Cs 22Cnoyes13C229.09731.8195
6 Cs 22Cnoyes13C229.09731.8195
7 Cs 22Cnoyes13C229.09731.8195
8 Cs 22Cnoyes13C229.09731.8195
9 Cs 22Cnoyes13C229.09731.8195
10 Cs 22Hnoyes2H229.10020.025524
11 Cs 22Hnoyes2H229.10020.025524
12 Cs 22Hnoyes2H229.10020.025524
13 Cs 22Hnoyes2H229.10020.025524
14 Cs 22Hnoyes2H229.10020.025524
15 Cs 22Hnoyes2H229.10020.025524
Total Number of Atoms:30✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group C2h
***Calculated as h( C2h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX150
DoubleX22250
DoubleXY4350
TripleX32.0300
TripleX2Y6.0900
TripleXYZ12.1800
QuadrupleX413.7550
QuadrupleX3Y54.8100
QuadrupleX2Y282.3200
QuadrupleX2YZ164.4300
QuadrupleWXYZ328.8600
QuintupleX571.2530
QuintupleVWXYZ8.550.3600
SextupleX6297.1150
SextupleUVWXYZ213.759.0000

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 C2 i σh
90 0 0 30

Direct sum of irreducible representation
Ag Bg Au Bu
30 15 15 30

Molecular motions and force field analysis



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