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IV.D.3.a. (XVIII.A.3.)

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
CH3O Methoxy radical C3v C1
CH3SiH3 methyl silane C3v Cs
CH3CCH propyne C3v Cs
CHONH2 formamide Cs C1
N(CH3)3 Trimethylamine C3v Cs
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
AlF3 Aluminum trifluoride D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C2H6N2O Urea, methyl- Cs C1
C4H8O Cyclobutanol Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs