Species with point groups that differ from experiment at QCISD/3-21G*
| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| HD |
Deuterium hydride |
C∞v |
D∞h |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| C2H4+ |
Ethylene cation |
D2h |
D2 |
| H2O2 |
Hydrogen peroxide |
C2 |
C2h |
| HCCO |
ketenyl radical |
Cs |
C∞v |
| C4 |
Carbon tetramer |
D∞h |
C2h |
| C4H2 |
Diacetylene |
D∞h |
C2h |
| CH3COO- |
acetate anion |
Cs |
C1 |
| CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
| SO3- |
Sulfur trioxide anion |
D3h |
C3v |
| C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
| C4H9N |
Pyrrolidine |
Cs |
C1 |
| C(NH2)H2CH2CH2CH3 |
1-Butanamine |
C1 |
Cs |
| CH3OCH2CN |
Methoxyacetonitrile |
Cs |
C1 |
| C3H6O2 |
1,3-Dioxolane |
C1 |
C2 |
| CH3COCH2CH3 |
2-Butanone |
Cs |
C1 |
| C6H14 |
Butane, 2,3-dimethyl- |
C2 |
C2h |
| C2H4N4 |
1H-Tetrazole, 1-methyl- |
Cs |
C1 |
| C2O4-2 |
oxalate anion |
D2d |
D2h |
| C2H4N2O2 |
Oxalamide |
C1 |
C2h |
| C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
| C6H12O2 |
Hexanoic acid |
Cs |
C1 |
