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Species with point groups that differ from experiment at B2PLYP/6-31G(2df,p)

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
HCONHCH3 N-methylformamide Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3