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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
NH3NH3 Ammonia Dimer Cs C2h
CH3CCH propyne C3v C1
HCNO fulminic acid Cs C∞v
CH3CH(CH3)CH3 Isobutane C3v C1
N(CH3)3 Trimethylamine C3v C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4F4 tetrafluorcyclobutadiene C2h D4h