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

Species with point groups that differ from experiment at MP4/6-31G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
H2F2 Hydrogen fluoride dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v Cs
Li2O dilithium oxide D∞h C2v
BO2 Boron dioxide D∞h C∞v
CaF2 Calcium difluoride C2v D∞h
CH3COO- acetate anion Cs C1
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C2Cl2 dichloroacetylene D∞h C2h
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
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs