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Species with point groups that differ from experiment at B1B95/6-311G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
H2OH2O water dimer Cs Ci
H2OH2O water dimer Cs Ci
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
HCCO ketenyl radical C∞v Cs
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
Al(CH3)3 trimethyl aluminum C3h C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H6 2,4-Hexadiyne D3h D3d
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs