Grouptheoretical Analysis

Grouptheoretical Analysis

Composition Input Structure

Atomic Number	Atomic Symbol	Isotope	Isotope Mass	Isotope Abundance	Number Atoms	Mass
1	H	1	1.0078	99.9844	2	2.0157
8	O	16	15.9949	99.7620	1	15.9949

Total					3	18.0106
Isotopomer Natural Abundance (%)					99.7309

Determined Point Group: C_2v

Representation Γ_N

**Characters of reducible representation**
E	C₂.(z)	σ_v.(xz)	σ_d.(yz)
3	1	3	1

**Direct sum of irreducible representation**
A₁	A₂	B₁	B₂
2	0	1	0

**Properties of derivatives and isotopomers by single substitution, h(C_2v)=4**
Atom Set^*	Site Symmetry^**	h(Site Symmetry)	Identical Atoms^***	Element	Chrial	Polar	Isotopomer
Atom Set^*	Site Symmetry^**	h(Site Symmetry)	Identical Atoms^***	Element	Chrial	Polar	Isotope	Mass	Abundance^****
1	C_s	2	2	H	no	yes	²H	19.0168	0.031121
2	C_2v	4	1	O	no	yes	¹⁸O ¹⁷O	20.0148 19.0148	0.1999 0.037988
Total Number of Atoms:			3	✅ Correct Number of Atoms found

*Atom Orbit
**Subgroup of point group C_2v
***Calculated as h( C_2v)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %

**Numbers of isomers by substitution**
Replacement	Pattern	Achiral Isomers	Chiral Isomer Pairs
Single	X	2	0
Double	X₂	2	0
Double	XY	3	0
Triple	X₃	1	0
Triple	X₂Y	2	0
Triple	XYZ	3	0
Quadruple	X₄	0	0
Quadruple	X₃Y	0	0
Quadruple	X₂Y₂	0	0
Quadruple	X₂YZ	0	0
Quadruple	WXYZ	0	0
Quintuple	X₅	0	0
Quintuple	VWXYZ	0	0
Sextuple	X₆	0	0
Sextuple	UVWXYZ	0	0

Further Reading

P.W. Fowler, J. Chem. Soc. Faraday Trans. 91(15) 2241 (1995)
Isomer Counting using Point Group Symmetry

Representation Γ_3N

**Characters of reducible representation**
E	C₂.(z)	σ_v.(xz)	σ_d.(yz)
9	-1	3	1

**Direct sum of irreducible representation**
A₁	A₂	B₁	B₂
3	1	3	2

Molecular motions and force field analysis

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