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Species with point groups that differ from experiment at B3LYP/cc-pV(T+d)Z

  Point group
Species Name Experimental Calculated
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v Cs
NO3 Nitrogen trioxide D3h C2v
C5H6 Bicyclo[2.1.0]pent-2-ene Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1