Species with point groups that differ from experiment at MP2FU/STO-3G
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| C2H4+ |
Ethylene cation |
D2h |
D2 |
| HCN+ |
hydrogen cyanide cation |
C∞v |
Cs |
| CH2NN |
diazomethane |
C2v |
Cs |
| HCCO |
ketenyl radical |
Cs |
C∞v |
| HCNO |
fulminic acid |
C∞v |
Cs |
| CaF2 |
Calcium difluoride |
C2v |
D∞h |
| 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 |
| C4H6O |
Furan, 2,5-dihydro- |
C2v |
Cs |
| SF4 |
Sulfur tetrafluoride |
C2v |
C4v |
| C2O4-2 |
oxalate anion |
D2d |
D2h |
| C4H6OS |
Vinyl sulfoxide |
Cs |
C1 |
| C6H5CH2CH3 |
Ethylbenzene |
C1 |
Cs |
| C6H12O2 |
Hexanoic acid |
Cs |
C1 |
