return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 B3PW91/cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
HCCO ketenyl radical C∞v Cs
CH3NO2 Methane, nitro- Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
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
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C4H6N2 1H-Imidazole, 2-methyl- C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs