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Species with point groups that differ from experiment at B3LYP/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H Ethynyl radical C∞v Cs
C2H Ethynyl radical C∞v Cs
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3h D3d
ONNO NO dimer C2h C2v
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
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
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C4F4 tetrafluorcyclobutadiene C2h C2v