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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
BeOH beryllium hydroxide Cs C∞v
H2OH2O water dimer Cs C1
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
NH2CN cyanamide Cs C2v
BO2 Boron dioxide D∞h C∞v
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H6O 2,4-Cyclohexadienone Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h