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 B3LYP/TZVP

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
C2H4- Ethylene anion C2h C2v
NH3NH3 Ammonia Dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
SF2- sulfur difluoride anion D∞h C2v
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d D3
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
NF3- Nitrogen trifluoride anion Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde 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(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
CH2CHOCHCH2 Vinyl ether C1 C2
C4H6O Cyclobutanone C2v Cs
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H6 2,4-Hexadiyne D3d 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
C3H7ONO Propyl nitrite Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C7H7+ cycloheptatrienyl cation D7h Cs
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
Fe(CO)5 Iron pentacarbonyl C4v C1