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Species with point groups that differ from experiment at B3LYP/CEP-31G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
ClF Chlorine monofluoride C∞v D∞h
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
CHONH2 formamide Cs C1
HCONHCH3 N-methylformamide Cs C1
C2F2 difluoroacetylene D∞h C2h
CF3+ Trifluoromethyl cation D3h C3v
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
C5H10 Cyclopropane, 1,1-dimethyl- C2v C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs