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

  Point group
Species Name Experimental Calculated
NH3NH3 Ammonia Dimer C2h C1
H2ONH3 Water Ammonia Dimer Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH3COOCH3 methyl acetate Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H12 Cyclohexane D3d S6
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs