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

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
HCN+ hydrogen cyanide cation C∞v Cs
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
C(CH3)3 Tert-butyl radical C3v Cs
CH3COCH3 Acetone C2v C2
C5H8 1,3-Pentadiene, (Z)- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C4H8O Cyclobutanol Cs C1
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 3-Hexyne C2v C2
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs