Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
6C1212.000098.90009108.0000
8O1615.994999.76209143.9542
26Fe5655.934991.75402111.8699
Total20 363.8241
Isotopomer Natural Abundance (%)74.5938


Determined Point Group: D3h








Representation ΓN


Characters of reducible representation
E 2C3 3C'2 σh 2S3 v
20 2 2 6 0 8

Direct sum of irreducible representation
A'1 A'2 E' A''1 A''2 E''
5 0 4 0 3 2



Properties of derivatives and isotopomers by single substitution, h(D3h)=12
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C2v 43Cnoyes13C364.82752.4890
2 C3v 62Fenoyes54Fe
57Fe
58Fe
361.8288
364.8246
365.8224
9.5037
3.4454
0.4585
3 C2v 43Onoyes18O
17O
365.8283
364.8283
0.4486
0.085240
4 Cs 26Cnoyes13C364.82754.9780
5 Cs 26Onoyes18O
17O
365.8283
364.8283
0.8973
0.1705
Total Number of Atoms:20✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D3h
***Calculated as h( D3h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX50
DoubleX2218
DoubleXY3316
TripleX36369
TripleX2Y125227
TripleXYZ188476
QuadrupleX4150342
QuadrupleX3Y3531.445
QuadrupleX2Y24502.220
QuadrupleX2YZ6534.523
QuadrupleWXYZ9009.240
QuintupleX53021.160
QuintupleVWXYZ3.480153.300
SextupleX65213.002
SextupleUVWXYZ10.2002.320.500

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 3C'2 σh 2S3 v
60 0 -2 6 0 8

Direct sum of irreducible representation
A'1 A'2 E' A''1 A''2 E''
7 4 11 2 7 9

Molecular motions and force field analysis



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