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Species with point groups that differ from experiment at LSDA/cc-pV(T+d)Z

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
H2OH2O water dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
C4 Carbon tetramer D∞h C2h
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
C4H6O Cyclobutanone C2v Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 3-Hexyne C2v C2
C6H12 hex-1-ene C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 3(4H)-Pyridinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H6O 2,4-Cyclohexadienone Cs C1