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Species with point groups that differ from experiment at B2PLYP=FULL/cc-pVTZ

  Point group
Species Name Experimental Calculated
C4H6 1-Methylcyclopropene C1 Cs
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C6H10 3-Hexyne C2v C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3