Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98442424.1878
6C1212.000098.9000896.0000
8O1615.994999.762012191.9390
14Si2827.976992.22308223.8154
Total52 535.9422
Isotopomer Natural Abundance (%)46.3703


Determined Point Group: O








Representation ΓN


Characters of reducible representation
E 8C3 6C2 6C4 3C2
52 4 2 0 0

Direct sum of irreducible representation
A1 A2 E T1 T2
4 3 3 6 7



Properties of derivatives and isotopomers by single substitution, h(O)=24
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C3 38Siyesyes29Si
30Si
536.9418
537.9390
18.8452
12.4374
2 C2 212Oyesyes18O
17O
537.9464
536.9464
1.1155
0.2120
3 C3 38Cyesyes13C536.94554.1260
4 C1 124Hyesyes2H536.94850.1736
Total Number of Atoms:52✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group O
***Calculated as h( O)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternChiral
Isomers
SingleX4
DoubleX267
DoubleXY115
TripleX3940
TripleX2Y2.779
TripleXYZ5.533
QuadrupleX411.427
QuadrupleX3Y45.156
QuadrupleX2Y267.927
QuadrupleX2YZ135.379
QuadrupleWXYZ270.733
QuintupleX5108.472
QuintupleVWXYZ12.994.800
SextupleX6849.308
SextupleUVWXYZ610.755.600

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 8C3 6C2 6C4 3C2
156 0 -2 0 0

Direct sum of irreducible representation
A1 A2 E T1 T2
6 7 13 20 19

Molecular motions and force field analysis



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