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

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
CH3SiH3 methyl silane C3v C3
C3 carbon trimer D∞h C2v
C3H4 cyclopropene C2v C2
HCNO fulminic acid C∞v C1
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
CF2 Difluoromethylene C2v Cs
C4 Carbon tetramer D∞h C2h
C4H6 1-Methylcyclopropene Cs C1
C(CH3)3 Tert-butyl radical C3v Cs
ONNO NO dimer C2h C2v
NO3 Nitrogen trioxide D3h C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3COCH3 Acetone C2v C2
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4F4 tetrafluorcyclobutadiene C2h D4h