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Species with point groups that differ from experiment at MP2/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
CH2NN diazomethane C2v Cs
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
CaF2 Calcium difluoride C2v D∞h
ONNO NO dimer C2h C2v
CH3COO- acetate anion Cs C1
C2H4O2 1,3-dioxetane D2h C2v
CH3CHNOH Acetaldoxime Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
SO3- Sulfur trioxide anion D3h C3v
CH2SHCH2SH 1,2-Ethanedithiol C2h C1
C2Cl2 dichloroacetylene D∞h C2h
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,3-Pentadiene, (Z)- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHOCHCH2 Vinyl ether C2v C1
C4H6O Cyclobutanone C2v Cs
C4H6O Cyclobutanone C2v Cs
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,5-dihydro- C2v Cs
C3H8S2 1,3-Propanedithiol C2v C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 1,4-Cyclohexadiene D2h C2v
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C6H10 Bicyclo[3.1.0]hexane Cs C1
C6H10 Bicyclo[3.1.0]hexane Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H6O2 2-Propenoic acid, methyl ester C1 Cs
C4H6O2 2-Propenoic acid, methyl ester C1 Cs
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
B2Cl4 Diboron tetrachloride D2d D2
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CCH phenylacetylene C2v C1
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C8H7N Indole Cs C1
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs