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

Species with point groups that differ from experiment at MP2=FULL/6-31G

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
H2O2 Hydrogen peroxide C2 C2h
C3 carbon trimer D∞h C2v
NH2CN cyanamide Cs C2v
NHCHNH2 aminomethanimine C1 Cs
HCNO fulminic acid C∞v Cs
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
H2CCCCH2 Butatriene D2h C2h
HCCCN Cyanoacetylene C∞v Cs
CH3COO- acetate anion Cs C1
NH2CONH2 Urea Cs C2
C2F2 difluoroacetylene D∞h C2h
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs