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 B1B95/STO-3G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
CH3 Methyl radical D3h C3v
CH3 Methyl radical D3h C3v
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
BeOH beryllium hydroxide Cs C∞v
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
PO2 Phosphorus dioxide C2v Cs
CH3CCCH3 2-Butyne D3h C2
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
Al(CH3)3 trimethyl aluminum C3h C3
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
C5H8 1,2-Pentadiene C1 Cs
C5H8 1,3-Butadiene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C3H8S2 1,3-Propanedithiol C2v C2
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H6 2,4-Hexadiyne D3h D3
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H11N Cyclopentanamine Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H6N2O2 (E)-Azodioxymethane C2h Ci
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C3H6S3 Carbonotrithioic acid, dimethyl ester C1 Cs
C3H6S3 Carbonotrithioic acid, dimethyl ester C1 Cs
C5H10S 3-Ethylthio-1-propene Cs C1
C5H12S Propane, 2-methyl-2-(methylthio)- Cs C1
C5H12S Propane, 2-(ethylthio)- Cs C1
C5H12S 1-Pentanethiol Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C2F6 hexafluoroethane D3d D3h
CH3COC6H5 acetophenone C1 Cs