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Species with point groups that differ from experiment at QCISD/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
CH3CCH propyne C3v C1
HCNO fulminic acid Cs C∞v
C4H6 1-Methylcyclopropene C1 Cs
CH3CH(CH3)CH3 Isobutane C3v C1
N(CH3)3 Trimethylamine C3v C1
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs