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

Species with point groups that differ from experiment at M06-2X/cc-pVTZ

  Point group
Species Name Experimental Calculated
NH2CONH2 Urea Cs C2
CH2ClCHO chloroacetaldehyde Cs C1
SeO3 selenium trioxide C3v D3h
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs