Species with point groups that differ from experiment at G3
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| HD |
Deuterium hydride |
C∞v |
D∞h |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| C2H4+ |
Ethylene cation |
D2h |
D2 |
| BO2 |
Boron dioxide |
D∞h |
C∞v |
| CF2 |
Difluoromethylene |
C2v |
Cs |
| CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
| SO3- |
Sulfur trioxide anion |
D3h |
C3v |
| C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
| C(NH2)H2CH2CH2CH3 |
1-Butanamine |
C1 |
Cs |
| CH3OCH2CN |
Methoxyacetonitrile |
Cs |
C1 |
| C3H6O2 |
1,3-Dioxolane |
C1 |
C2 |
| C6H12 |
2-Butene, 2,3-dimethyl- |
D2h |
D2 |
| B2F4 |
Diboron tetrafluoride |
D2h |
D2d |
| C6H5CHCH2 |
Styrene |
Cs |
C1 |
| C6H5CH2CH3 |
Ethylbenzene |
C1 |
Cs |
| C6H12O2 |
Hexanoic acid |
Cs |
C1 |
