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

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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
C3 carbon trimer D∞h C2v
CaF2 Calcium difluoride C2v D∞h
CH3COO- acetate anion Cs C1
NH2CONH2 Urea Cs C2
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
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H6 Pentalene C2h Cs
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs
C6N4 Tetracyanoethylene D2h Cs