return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Species with point groups that differ from experiment at G4

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h Cs
CH4+ Methane cation Td Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
AlH3+ aluminum trihydride cation C2v Cs
H2S- Hydrogen sulfide anion C2v Cs
C2H4+ Ethylene cation D2h D2
H2O2+ Hydrogen peroxide cation C2v C1
H2F2 Hydrogen fluoride dimer Cs C2h
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
SiH3Cl chlorosilane C3v C1
GeH3CH3 methyl germane C3v C3
CH3CN- acetonitrile anion C3v C1
CH3CN+ Acetonitrile cation C3v C1
Li2O dilithium oxide D∞h Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid Cs C1
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
C4H4 cyclobutadiene D4h D2h
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CF3- Trifluoromethyl anion C3v C1
NF3- Nitrogen trifluoride anion Cs C1
SO3- Sulfur trioxide anion D3h C3v
SiCl3 trichlorosilyl radical C3v C1
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v C1
C6H12 Cyclohexane D3d S6
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C3H3N3 1,3,5-Triazine D3h C2v
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
PF5 Phosphorus pentafluoride D3h C2v
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
(CH3)3CC(CH3)3 tetramethylbutane D3d D3
C4F4 tetrafluorcyclobutadiene C2h D4h
C2Cl6 hexachloroethane D3d Ci