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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H Ethynyl radical C∞v Cs
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
N2H4 Hydrazine C2 C1
NH3NH3 Ammonia Dimer Cs C2h
BeOH beryllium hydroxide Cs C∞v
H2O2 Hydrogen peroxide C2 C2h
CH3O Methoxy radical C3v C1
H2F2 Hydrogen fluoride dimer Cs C1
NaOH sodium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
C3H7 Isopropyl radical Cs C1
NHCHNH2 aminomethanimine C1 Cs
CH3CH2SH ethanethiol Cs C1
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
CH3COO- acetate anion Cs C1
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
SeO3 selenium trioxide C3v D3h
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs