Species with point groups that differ from experiment at CCSD/6-31G*
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| HD |
Deuterium hydride |
C∞v |
D∞h |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| CH3O |
Methoxy radical |
C3v |
C1 |
| MgOH |
magnesium hydroxide |
C∞v |
Cs |
| CH3S |
thiomethoxy |
C3v |
C1 |
| C3H4 |
cyclopropene |
C2v |
C2 |
| CH3CH2NH2 |
Ethylamine |
Cs |
C1 |
| CaF2 |
Calcium difluoride |
C2v |
D∞h |
| CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
| PF3 |
Phosphorus trifluoride |
C3v |
C1 |
| SO3- |
Sulfur trioxide anion |
D3h |
C3v |
| C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
| C6H12O2 |
Hexanoic acid |
Cs |
C1 |
