Species with point groups that differ from experiment at MP2FU/cc-pVTZ
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| C2H4+ |
Ethylene cation |
D2h |
D2 |
| HCNO |
fulminic acid |
C∞v |
Cs |
| ONNO |
NO dimer |
C2h |
C2v |
| CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
| SO3- |
Sulfur trioxide anion |
D3h |
C3v |
| C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
| CH3OCH2CN |
Methoxyacetonitrile |
Cs |
C1 |
| CH3COCH2CH3 |
2-Butanone |
Cs |
C1 |
| C6H14 |
Butane, 2,3-dimethyl- |
C2 |
C2h |
| C2H4N4 |
1H-Tetrazole, 1-methyl- |
Cs |
C1 |
| C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
| C6H5CHCH2 |
Styrene |
Cs |
C1 |
| C6H5CH2CH3 |
Ethylbenzene |
C1 |
Cs |
| C6H12O2 |
Hexanoic acid |
Cs |
C1 |
