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Species with point groups that differ from experiment at PBEPBE/6-31G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
C2H Ethynyl radical C∞v Cs
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene C1 Cs
C(CH3)3 Tert-butyl radical C3v Cs
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CH3COCH3 Acetone C2v C2
C2F2 difluoroacetylene D∞h C2h
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C2H6N2O Urea, methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H10 3-Hexyne C2v C2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs