Species with point groups that differ from experiment at QCISD/cc-pVDZ
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| HD |
Deuterium hydride |
C∞v |
D∞h |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| C2H4+ |
Ethylene cation |
D2h |
D2 |
| CH3O |
Methoxy radical |
C3v |
C1 |
| CH3S |
thiomethoxy |
C3v |
C1 |
| BO2 |
Boron dioxide |
D∞h |
C∞v |
| HCNO |
fulminic acid |
C∞v |
Cs |
| H2OH2CO |
water formaldehyde dimer |
Cs |
C1 |
| CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
| SO3- |
Sulfur trioxide anion |
D3h |
C3v |
| C4H6O |
Cyclobutanone |
C2v |
Cs |
| CH3COCH2CH3 |
2-Butanone |
Cs |
C1 |
| C2H4N2O2 |
Oxalamide |
C1 |
C2h |
| C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
| C6H12O2 |
Hexanoic acid |
Cs |
C1 |
