Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984477.0548
6C1212.000098.90009108.0000
7N1414.003199.6340114.0031
Total17 129.0578
Isotopomer Natural Abundance (%)90.0948


Determined Point Group: Cs








Representation ΓN


Characters of reducible representation
E σh
17 17

Direct sum of irreducible representation
A' A''
17 0



Properties of derivatives and isotopomers by single substitution, h(Cs)=2
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 Cs 21Cnoyes13C130.06121.0021
2 Cs 21Cnoyes13C130.06121.0021
3 Cs 21Cnoyes13C130.06121.0021
4 Cs 21Cnoyes13C130.06121.0021
5 Cs 21Cnoyes13C130.06121.0021
6 Cs 21Cnoyes13C130.06121.0021
7 Cs 21Nnoyes15N130.05490.3310
8 Cs 21Cnoyes13C130.06121.0021
9 Cs 21Cnoyes13C130.06121.0021
10 Cs 21Cnoyes13C130.06121.0021
11 Cs 21Hnoyes2H130.06410.014057
12 Cs 21Hnoyes2H130.06410.014057
13 Cs 21Hnoyes2H130.06410.014057
14 Cs 21Hnoyes2H130.06410.014057
15 Cs 21Hnoyes2H130.06410.014057
16 Cs 21Hnoyes2H130.06410.014057
17 Cs 21Hnoyes2H130.06410.014057
Total Number of Atoms:17✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group Cs
***Calculated as h( Cs)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX170
DoubleX21360
DoubleXY2720
TripleX36800
TripleX2Y2.0400
TripleXYZ4.0800
QuadrupleX42.3800
QuadrupleX3Y9.5200
QuadrupleX2Y214.2800
QuadrupleX2YZ28.5600
QuadrupleWXYZ57.1200
QuintupleX56.1880
QuintupleVWXYZ742.5600
SextupleX612.3760
SextupleUVWXYZ8.910.7200

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 σh
51 17

Direct sum of irreducible representation
A' A''
34 17

Molecular motions and force field analysis



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