Species with point groups that differ from experiment at QCISD/6-311G**
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| C2H4+ |
Ethylene cation |
D2h |
D2 |
| CH3O |
Methoxy radical |
C3v |
C1 |
| CH3SiH3 |
methyl silane |
C3v |
Cs |
| CH3CCH |
propyne |
C3v |
Cs |
| CHONH2 |
formamide |
Cs |
C1 |
| N(CH3)3 |
Trimethylamine |
C3v |
Cs |
| NH2CONH2 |
Urea |
C2v |
C2 |
| CH3COCH3 |
Acetone |
C2v |
C2 |
| C3H6O |
Oxetane |
C2v |
Cs |
| CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
| AlF3 |
Aluminum trifluoride |
D3h |
C3v |
| SO3- |
Sulfur trioxide anion |
D3h |
C3v |
| C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
| C3O2 |
Carbon suboxide |
D∞h |
C2v |
| CH3OCH2CN |
Methoxyacetonitrile |
Cs |
C1 |
| C2H6N2O |
Urea, methyl- |
Cs |
C1 |
| CH3COCH2CH3 |
2-Butanone |
Cs |
C1 |
| C4H8O |
Cyclobutanol |
Cs |
C1 |
| C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
