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Species with point groups that differ from experiment at PBEPBE/3-21G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer Cs C1
BeOH beryllium hydroxide Cs C∞v
H2O2 Hydrogen peroxide C2 C2h
H2OH2O water dimer Cs Ci
H2OH2O water dimer Cs C1
H2ONH3 Water Ammonia Dimer Cs C1
CH3S thiomethoxy C3v C1
NHCHNH2 aminomethanimine C1 Cs
CH3OHH2O methanol water dimer Cs C1
Li2S dilithium sulfide C2v D∞h
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d C2v
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
CH3CCCH3 2-Butyne D3h D3
ONNO NO dimer C2h C2v
CH3NO2 Methane, nitro- Cs C1
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,3-Pentadiene, (E)- Cs C1
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 2-Hexyne Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5NH2 aniline Cs C2v
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs