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Species with point groups that differ from experiment at ROHF/STO-3G

  Point group
Species Name Experimental Calculated
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C6H5CH2 benzyl radical C2v Cs
C6H5CH2 benzyl radical C2v Cs
C6H12O2 Hexanoic acid Cs C1