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Species with point groups that differ from experiment at HSEh1PBE/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
CH3NH3 methyl ammonium radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
CH3CO+ acetyl cation C3v Cs
CaF2 Calcium difluoride C2v D∞h
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H5 cyclopentadienyl radical D5h C2v
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
C4H6O Cyclobutanone C2v Cs
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H12 3-methylenepentane C1 C2
C6H12 Cyclopentane, methyl- 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
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C3H7ONO Propyl nitrite Cs C1
B2F4 Diboron tetrafluoride D2h D2d
C5H5NO 3(6H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
CH3C6H4CH3 meta-xylene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs