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Species with point groups that differ from experiment at B1B95/cc-pV(T+d)Z

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
H2OH2O water dimer Cs Ci
MgOH magnesium hydroxide C∞v Cs
ONNO NO dimer C2h C2v
NO3 Nitrogen trioxide D3h C2v
CH3COCH3 Acetone C2v C2
C5H8 1,2-Pentadiene C1 Cs
C5H8 1,3-Pentadiene, (Z)- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
H2NCH2COOH Glycine Cs C1
C4H6O Cyclobutanone C2v Cs
C6H6 2,4-Hexadiyne D3h D3d
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 3-Hexyne C2v C1
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs