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Species with point groups that differ from experiment at LSDA/STO-3G

  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
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v C1
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
CH3ONO Methyl nitrite Cs C1
C2F2 difluoroacetylene D∞h C2h
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2SHCH2SH 1,2-Ethanedithiol C2h C2
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H6O Furan, 2,5-dihydro- C2v Cs
C4H6O Cyclobutanone C2v Cs
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H10 2-Hexyne Cs C1
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C5H11N Cyclopentanamine Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C3H6S3 Carbonotrithioic acid, dimethyl ester C1 Cs
C5H12S Propane, 2-(ethylthio)- Cs C1
N2O5 Dinitrogen pentoxide Cs C2
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(5H)-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