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

Species with point groups that differ from experiment at QCISD/cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
NH2CONH2 Urea Cs C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
SeO3 selenium trioxide C3v D3h
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs