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Species with point groups that differ from experiment at wB97X-D/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h C2v
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
HCN- Hydrogen cyanide anion Cs C∞v
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
CH3CN+ Acetonitrile cation C3v C1
BO2 Boron dioxide D∞h C∞v
H2OH2CO water formaldehyde dimer Cs C1
Mg(OH)2 Magnesium dihydroxide C2 C1
CH2ClBr Methane, bromochloro- Cs C1
C4H6 1-Methylcyclopropene Cs C1
CHCCH2CH3 1-Butyne Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
NH2CONH2+ Urea cation C2 C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
CH2BrCH2Br Ethane, 1,2-dibromo- C2 C1
C5H5 cyclopentadienyl radical D5h C2v
C5H6 Cyclopropylacetylene Cs C1
C5H8 2,3-Pentadiene C2 C1
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
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid 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
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H6 2,4-Hexadiyne D3h C2v
C6H6 Benzene D6h D2h
C6H10 3-Hexyne C2v C2
C6H12 (E)-2-Hexene C1 Cs
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H12 3-methylenepentane C1 C2
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2O4-- oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C5H6O 2-methylfuran Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C5H10O 2-Pentanone C1 Cs
B2F4 Diboron tetrafluoride D2h D2d
C5H10S 3-Ethylthio-1-propene Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C7H7+ cycloheptatrienyl cation D7h C2v
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
(CH3)3CC(CH3)3 tetramethylbutane D3 C2
(CH3)3CC(CH3)3 tetramethylbutane D3d Ci
C6H12N2 Triethylenediamine D3h C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D2h
Fe(C5H5)2 ferrocene D5d C1
Fe(C5H5)2 ferrocene D5h Cs
C6F6 hexafluorobenzene D6h D2h