return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B2PLYP=FULLultrafine/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
Ar2 Argon dimer rArAr 3.758 4.223 0.465
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.991 0.388
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
ClF3 Chlorine trifluoride rFCl 1.597 1.888 0.292
ClF3 Chlorine trifluoride rFCl 1.597 1.888 0.292
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.970 0.257
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.632 0.227
SCl sulfur monochloride rSCl 1.975 2.194 0.219
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.752 0.213
H2S2 Disulfane rSS 2.056 2.266 0.210
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.889 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.889 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.888 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.888 0.192
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.585 0.176
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.766 0.170
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
AsCl3 Arsenous trichloride rClAs 2.166 2.306 0.140
SiF+ silicon monofluoride cation rFSi 1.527 1.653 0.127
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
SiF3 Silicon trifluoride radical rFSi 1.565 1.683 0.118
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
SiF silicon monofluoride rSiF 1.604 1.718 0.114
ClCOClCO Oxalyl chloride rCCl 1.744 1.848 0.104
CHFClBr fluorochlorobromomethane rCCl 1.745 1.848 0.103
C12H8 biphenylene rCC 1.432 1.522 0.090
FNO2 Nitryl fluoride rNF 1.467 1.557 0.090
O2- oxygen diatomic anion rOO 1.350 1.439 0.089
C12H8 biphenylene rCC 1.524 1.436 -0.088
CH2BrF Methane, bromofluoro- rCBr 1.915 2.002 0.087
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.787 0.081
CH3SH Methanethiol rCS 1.818 1.897 0.079
CH3CHNOH Acetaldoxime rNO 1.408 1.482 0.074
FO Oxygen monofluoride rFO 1.354 1.427 0.073
H2O2 Hydrogen peroxide rOO 1.475 1.546 0.071
F2 Fluorine diatomic rFF 1.412 1.483 0.071
NS Mononitrogen monosulfide rNS 1.497 1.566 0.069
GeF+ Germanium monofluoride cation rFGe 1.665 1.735 0.069
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
CH2NOH formaldoxime rN-O 1.408 1.473 0.065
H2CS Thioformaldehyde rCS 1.611 1.672 0.061
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
CH3F Methyl fluoride rCF 1.383 1.440 0.057
C2H4O4 Formic acid dimer rCO 1.217 1.271 0.054
NO2 Nitrogen dioxide rNO 1.193 1.247 0.053
CHFClBr fluorochlorobromomethane rCBr 1.928 1.979 0.051
CH3SeCH3 dimethylselenide rCSe 1.943 1.994 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
74 molecules.