Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
6C1212.000098.9000896.0000
8O1615.994999.76208127.9593
Total16 223.9593
Isotopomer Natural Abundance (%)89.8031


Determined Point Group: D2h








Representation ΓN


Characters of reducible representation
E C2.(z) C2.(y) C2.(x) i σ.(xy) σ.(xy) σ.(xy)
16 0 4 4 0 16 4 4

Direct sum of irreducible representation
A1g B1g B2g B3g A1u B1u B2u B3u
6 2 0 0 0 0 4 4



Properties of derivatives and isotopomers by single substitution, h(D2h)=8
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C2v 42Cnoyes13C224.96271.9976
2 C2v 42Cnoyes13C224.96271.9976
3 C2v 42Onoyes18O
17O
225.9636
224.9635
0.3601
0.068413
4 C2v 42Onoyes18O
17O
225.9636
224.9635
0.3601
0.068413
5 Cs 24Cnoyes13C224.96273.9953
6 Cs 24Onoyes18O
17O
225.9636
224.9635
0.7201
0.1368
Total Number of Atoms:16✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D2h
***Calculated as h( D2h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX60
DoubleX2380
DoubleXY660
TripleX31540
TripleX2Y4380
TripleXYZ8520
QuadrupleX44880
QuadrupleX3Y1.8580
QuadrupleX2Y22.7980
QuadrupleX2YZ5.5020
QuadrupleWXYZ10.9320
QuintupleX51.1340
QuintupleVWXYZ131.0400
SextupleX62.0740
SextupleUVWXYZ1.441.4400

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.(z) C2.(y) C2.(x) i σ.(xy) σ.(xy) σ.(xy)
48 0 -4 -4 0 16 4 4

Direct sum of irreducible representation
A1g B1g B2g B3g A1u B1u B2u B3u
8 8 4 4 2 6 8 8

Molecular motions and force field analysis



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