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Species with point groups that differ from experiment at ROHF/6-311G*

  Point group
Species Name Experimental Calculated
CH3 Methyl radical D3h C3v
CH3 Methyl radical D3h C3v
C3H7 n-Propyl radical C1 Cs
ClCO carbonyl monochloride Cs C∞v
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H12O2 Hexanoic acid Cs C1