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Species with point groups that differ from experiment at SVWN/3-21G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
BeOH beryllium hydroxide Cs C∞v
H5O2+ Dihydroxonium ion C2 C1
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
NO2 Nitrogen dioxide C2v D∞h
HCCO ketenyl radical C∞v Cs
CH3CO+ acetyl cation C3v Cs
CH3OHH2O methanol water dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
NO3 Nitrogen trioxide D3h C2v
CH3OCHO methyl formate Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H5 cyclopentadienyl radical D5h C2v
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
H2NCH2COOH Glycine Cs C1
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 3-methylenepentane C1 C2
C6H12 Cyclohexane D3d S6
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C5H7N Cyclobutanecarbonitrile Cs C1
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C3H7ONO Propyl nitrite Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O Pentanal Cs C1
C5H5NO 3(6H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs