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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
C4H2 Diacetylene D∞h C2h
C4H6 1-Methylcyclopropene Cs C1
C(CH3)3 Tert-butyl radical C3v Cs
CH3COCH3 Acetone C2v C2
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
CH3COOCH3 methyl acetate Cs C1
C4H8O Cyclobutanol Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H10 3-Hexyne C2v C2
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H4N2O2 Oxalamide C1 C2h
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CHCH2 Styrene Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h