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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
C2H Ethynyl radical C∞v Cs
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
C4H2 Diacetylene D∞h C2h
C4H2 Diacetylene C∞v C2h
H2CCCCH2 Butatriene D2h C2h
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CH2SHCH2SH 1,2-Ethanedithiol C2h C2
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C6H10 2-Hexyne Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C4H10O2 1,1-Dimethoxyethane Cs C1
C6H5CH3 toluene Cs C1