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

Species with point groups that differ from experiment at ROHF/3-21G

  Point group
Species Name Experimental Calculated
BeOH beryllium hydroxide Cs C∞v
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
C3H5 Allyl radical C2v Cs
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H12O2 Hexanoic acid Cs C1