Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984466.0470
6C1212.000098.9000896.0000
7N1414.003199.6340228.0061
Total16 130.0531
Isotopomer Natural Abundance (%)90.7776


Determined Point Group: C2h








Representation ΓN


Characters of reducible representation
E C2 i σh
16 0 0 16

Direct sum of irreducible representation
Ag Bg Au Bu
8 0 0 8



Properties of derivatives and isotopomers by single substitution, h(C2h)=4
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 22Cnoyes13C131.05652.0193
2 Cs 22Nnoyes15N131.05010.6669
3 Cs 22Cnoyes13C131.05652.0193
4 Cs 22Cnoyes13C131.05652.0193
5 Cs 22Cnoyes13C131.05652.0193
6 Cs 22Hnoyes2H131.05940.028327
7 Cs 22Hnoyes2H131.05940.028327
8 Cs 22Hnoyes2H131.05940.028327
Total Number of Atoms:16✅ 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
SingleX80
DoubleX2640
DoubleXY1200
TripleX32800
TripleX2Y8400
TripleXYZ1.6800
QuadrupleX49240
QuadrupleX3Y3.6400
QuadrupleX2Y25.4880
QuadrupleX2YZ10.9200
QuadrupleWXYZ21.8400
QuintupleX52.1840
QuintupleVWXYZ262.0800
SextupleX64.0320
SextupleUVWXYZ2.882.8800

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
48 0 0 16

Direct sum of irreducible representation
Ag Bg Au Bu
16 8 8 16

Molecular motions and force field analysis



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