Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441313.1017
6C1212.000098.9000784.0000
7N1414.003199.6340114.0031
Total21 111.1048
Isotopomer Natural Abundance (%)92.0239


Determined Point Group: C3v








Representation ΓN


Characters of reducible representation
E 2C3 v
21 3 5

Direct sum of irreducible representation
A1 A2 E
7 2 6



Properties of derivatives and isotopomers by single substitution, h(C3v)=6
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C3v 61Cnoyes13C112.10821.0235
2 C3v 61Hnoyes2H112.11110.014358
3 C3v 61Nnoyes15N112.10180.3380
4 Cs 23Cnoyes13C112.10823.0706
5 Cs 23Cnoyes13C112.10823.0706
6 C1 16Hyesyes2H112.11110.086148
7 C1 16Hyesyes2H112.11110.086148
Total Number of Atoms:21✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group C3v
***Calculated as h( C3v)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX52
DoubleX21827
DoubleXY2062
TripleX350199
TripleX2Y70631
TripleXYZ601.302
QuadrupleX4113947
QuadrupleX3Y1803.906
QuadrupleX2Y22465.862
QuadrupleX2YZ22011.860
QuadrupleWXYZ12023.880
QuintupleX52213.287
QuintupleVWXYZ120406.920
SextupleX63768.863
SextupleUVWXYZ06.511.680

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 2C3 v
63 0 5

Direct sum of irreducible representation
A1 A2 E
13 8 21

Molecular motions and force field analysis



Last update April, 29th 2022 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement