return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad point group OR Resources > Bad Calculations > Geometry > Bad point group OR FAQ Help > List > Geometry > Bad point group

Species with point groups that differ from experiment at wB97X-D/TZVP

  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
ZnH2 Zinc hydride C2v D∞h
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
ZnF+ Zinc monofluoride cation C∞v C2v
CH3CN+ Acetonitrile cation C3v C1
BO2 Boron dioxide D∞h C∞v
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
CH2ClBr Methane, bromochloro- Cs C1
CHCCH2CH3 1-Butyne Cs C1
C4H6 1-Methylcyclopropene 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 Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
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 1,3-Pentadiene, (Z)- Cs C1
C5H8 2,3-Pentadiene C2 C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine 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
H3PO4 Phosphoric Acid C3 C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
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
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
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D2h
Fe(C5H5)2 ferrocene D5d C1
C24H12 Coronene D6h D2h