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Species with point groups that differ from experiment at B3LYP/3-21G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
C2H7+ Ethane, protonated C2 C1
HCN+ hydrogen cyanide cation C∞v Cs
NH3NH3 Ammonia Dimer Cs C1
H2O2 Hydrogen peroxide C2 C2h
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
NHCHNH2 aminomethanimine C1 Cs
HCNO fulminic acid Cs C∞v
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d C2v
CH3CCCH3 2-Butyne D3h C1
CH3NO2 Methane, nitro- Cs C1
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
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
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
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
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs