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

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
CH3SiH3 methyl silane C3v Cs
CH3CCH propyne C3v Cs
CHONH2 formamide Cs C1
N(CH3)3 Trimethylamine C3v Cs
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
AlF3 Aluminum trifluoride D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C2H6N2O Urea, methyl- Cs C1
C4H8O Cyclobutanol Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs