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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
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs Ci
MgOH magnesium hydroxide C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
NO3 Nitrogen trioxide D3h C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3COCH3 Acetone C2v C2
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopentane D5h C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
H2NCH2COOH Glycine Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C6H6 2,4-Hexadiyne D3h D3d
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 3-Hexyne C2v C1
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2H4N2O2 Oxalamide C1 C2h
C5H10O 3-Pentanone C2v C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CH2CH3 Ethylbenzene C1 Cs