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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at ROHF/6-31G(2df,p)

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