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Species with point groups that differ from experiment at B3PW91/aug-cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
CH3O Methoxy radical C3v C1
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
C4H6 1-Methylcyclopropene Cs C1
CH3COCH3 Acetone C2v C2
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C6H6 2,4-Hexadiyne D3h C1
C6H10 3-Hexyne C2v C2
C6H12 2,3-dimethyl-but-2-ene D2h D2
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
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C3H5Cl3 Propane, 1,2,3-trichloro- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CH3 toluene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs