Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.98441616.1252
6C1212.000098.900016192.0000
92U238238.050899.27451238.0508
Total33 446.1760
Isotopomer Natural Abundance (%)82.9649


Determined Point Group: D8d








Representation ΓN


Characters of reducible representation
E 2S16 2C8 2(S16)3 2C4 2(S16)5 2(C8)3 2(S16)7 C2 8C'2 d
33 1.000 1.000 1.000 1 1.000 1.000 1.000 1 1 5

Direct sum of irreducible representation
A1 A2 B1 B2 E1 E2 E3 E4 E5 E6 E7
3 0 0 2 2 2 2 2 2 2 2



Properties of derivatives and isotopomers by single substitution, h(D8d)=32
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 D8d 321Unono235U
234U
443.1691
442.1662
0.6017
0.004596
2 Cs 216Cnoyes13C447.179314.7642
3 Cs 216Hnoyes2H447.18230.2071
Total Number of Atoms:33✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D8d
***Calculated as h( D8d)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX30
DoubleX21215
DoubleXY1028
TripleX340155
TripleX2Y50491
TripleXYZ301.008
QuadrupleX41181.254
QuadrupleX3Y1505.040
QuadrupleX2Y22467.617
QuadrupleX2YZ17015.260
QuadrupleWXYZ6030.660
QuintupleX52987.302
QuintupleVWXYZ60889.980
SextupleX667234.433
SextupleUVWXYZ024.920.280

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 2S16 2C8 2(S16)3 2C4 2(S16)5 2(C8)3 2(S16)7 C2 8C'2 d
99 0.848 2.414 -0.235 1 -1.765 -0.414 -2.848 -1 -1 5

Direct sum of irreducible representation
A1 A2 B1 B2 E1 E2 E3 E4 E5 E6 E7
4 2 2 5 7 6 6 6 6 6 6

Molecular motions and force field analysis



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