IV.D.3.a. (XVIII.A.3.) |
Species with point groups that differ from experiment at QCISD/6-31G**
Point group | |||
---|---|---|---|
Species | Name | Experimental | Calculated |
HD | Deuterium hydride | C∞v | D∞h |
C2H4+ | Ethylene cation | D2h | D2 |
CH3S | thiomethoxy | C3v | C1 |
HCCO | ketenyl radical | C∞v | Cs |
HCNO | fulminic acid | C∞v | Cs |
CaF2 | Calcium difluoride | C2v | D∞h |
C4H6 | 1-Methylcyclopropene | C1 | Cs |
CH3COO- | acetate anion | Cs | C1 |
HCONHCH3 | N-methylformamide | Cs | C1 |
CF3+ | Trifluoromethyl cation | D3h | C3v |
AlF3 | Aluminum trifluoride | D3h | C3v |
SO3- | Sulfur trioxide anion | D3h | C3v |
C3H5Cl | 1-Propene, 3-chloro- | Cs | C1 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | C1 | Cs |
C4H6O | Cyclobutanone | C2v | Cs |
C2H6N2O | Urea, methyl- | Cs | C1 |
C4H8O | Cyclobutanol | Cs | C1 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | Cs | C1 |
CHCl2CHO | dichloroacetaldehyde | C1 | Cs |
C6H10 | 3-Hexyne | C2v | C2 |
C2H4N4 | 1H-Tetrazole, 1-methyl- | Cs | C1 |
C2H5NO3 | Nitric acid, ethyl ester | C1 | Cs |
C6H5CHCH2 | Styrene | Cs | C1 |
C8H14 | Bicyclo[2.2.2]octane | D3h | D3 |
C6H12O2 | Hexanoic acid | Cs | C1 |
CH3COC6H5 | acetophenone | C1 | Cs |