Grouptheoretical Analysis
Composition Input Structure
| Atomic Number |
Atomic Symbol |
Isotope | Isotope Mass |
Isotope Abundance |
Number Atoms |
Mass |
|---|---|---|---|---|---|---|
| 1 | H | 1 | 1.0078 | 99.9844 | 3 | 3.0235 |
| 6 | C | 12 | 12.0000 | 98.9000 | 2 | 24.0000 |
| 17 | Cl | 35 | 34.9689 | 75.7600 | 3 | 104.9066 |
| Total | 8 | 131.9300 | ||||
| Isotopomer Natural Abundance (%) | 42.5118 | |||||
Determined Point Group: C3v
Representation ΓN
| E | 2C3 | 3σv |
|---|---|---|
| 8 | 2 | 4 |
| A1 | A2 | E |
|---|---|---|
| 4 | 0 | 2 |
| Atom Set* | Site Symmetry** | h(Site Symmetry) | Identical Atoms*** | Element | Chrial | Polar | Isotopomer | ||
|---|---|---|---|---|---|---|---|---|---|
| Isotope | Mass | Abundance**** | |||||||
| 1 | C3v | 6 | 1 | C | no | yes | 13C | 132.9334 | 0.4728 |
| 2 | C3v | 6 | 1 | C | no | yes | 13C | 132.9334 | 0.4728 |
| 3 | Cs | 2 | 3 | H | no | yes | 2H | 132.9363 | 0.019899 |
| 4 | Cs | 2 | 3 | Cl | no | yes | 37Cl | 133.9271 | 40.8059 |
| Total Number of Atoms: | 8 | ✅ Correct Number of Atoms found | |||||||
**Subgroup of point group C3v
***Calculated as h( C3v)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %
| Replacement | Pattern | Achiral Isomers | Chiral Isomer Pairs |
|---|---|---|---|
| Single | X | 4 | 0 |
| Double | X2 | 8 | 1 |
| Double | XY | 12 | 4 |
| Triple | X3 | 12 | 4 |
| Triple | X2Y | 20 | 18 |
| Triple | XYZ | 24 | 44 |
| Quadruple | X4 | 14 | 6 |
| Quadruple | X3Y | 28 | 34 |
| Quadruple | X2Y2 | 32 | 54 |
| Quadruple | X2YZ | 36 | 122 |
| Quadruple | WXYZ | 24 | 268 |
| Quintuple | X5 | 12 | 4 |
| Quintuple | VWXYZ | 0 | 1.120 |
| Sextuple | X6 | 8 | 1 |
| Sextuple | UVWXYZ | 0 | 3.360 |
Further Reading
- P.W. Fowler, J. Chem. Soc. Faraday Trans. 91(15) 2241 (1995)
Isomer Counting using Point Group Symmetry