return to home page

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

Species with point groups that differ from experiment at ROHF/cc-pVDZ

  Point group
Species Name Experimental Calculated
CH3 Methyl radical D3h C3v
CH3 Methyl radical D3h C3v
C3H5 Allyl radical C2v Cs
C3H7 n-Propyl radical C1 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