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Species with point groups that differ from experiment at M06-2X/3-21G

  Point group
Species Name Experimental Calculated
HCONHCH3 N-methylformamide Cs C1
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs