return to home page

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

Species with point groups that differ from experiment at CCD/6-31G

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
H2O2 Hydrogen peroxide C2 C2h
C3 carbon trimer D∞h C2v
NH2CN cyanamide Cs C2v
NHCHNH2 aminomethanimine C1 Cs
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h 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
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs