Species with point groups that differ from experiment at MP2FC/cc-pV(T+d)Z
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| CH3O |
Methoxy radical |
C3v |
C1 |
| MgOH |
magnesium hydroxide |
C∞v |
Cs |
| CH3S |
thiomethoxy |
C3v |
Cs |
| BO2 |
Boron dioxide |
D∞h |
C∞v |
| HCNO |
fulminic acid |
C∞v |
Cs |
| CHONH2 |
formamide |
Cs |
C1 |
| C4H6 |
1-Methylcyclopropene |
Cs |
C1 |
| ONNO |
NO dimer |
C2h |
C2v |
| NH2CONH2 |
Urea |
C2v |
C2 |
| CHOCH2OH |
hydroxy acetaldehyde |
Cs |
C1 |
| CH3COCH3 |
Acetone |
C2v |
C2 |
| C3H6O |
Oxetane |
C2v |
Cs |
| CH2CHCONH2 |
Acrylamide |
Cs |
C1 |
| CH3OCH2CN |
Methoxyacetonitrile |
Cs |
C1 |
| C4H6O |
Cyclobutanone |
C2v |
Cs |
| C4H6O |
Furan, 2,3-dihydro- |
Cs |
C1 |
| CH3COCH2CH3 |
2-Butanone |
Cs |
C1 |
| C6H14 |
Butane, 2,3-dimethyl- |
C2 |
C2h |
| C2H4N4 |
1H-Tetrazole, 1-methyl- |
Cs |
C1 |
| C2H4N2O2 |
Oxalamide |
C1 |
C2h |
| C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
| C6H5CHCH2 |
Styrene |
Cs |
C1 |
| C6H5CH2CH3 |
Ethylbenzene |
C1 |
Cs |
