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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.341 -107.159
GaP Gallium monophosphide rPGa 2.450 1.830 -0.620
GaP Gallium monophosphide rPGa 2.450 1.830 -0.620
GaP Gallium monophosphide rPGa 2.450 1.830 -0.620
GaP Gallium monophosphide rPGa 2.450 1.830 -0.620
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.250 1.830 -0.420
GaP Gallium monophosphide rPGa 2.250 1.830 -0.420
GaP Gallium monophosphide rPGa 2.250 1.830 -0.420
GaP Gallium monophosphide rPGa 2.250 1.830 -0.420
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.020 0.417
GaP Gallium monophosphide rPGa 2.240 1.830 -0.410
GaP Gallium monophosphide rPGa 2.240 1.830 -0.410
GaP Gallium monophosphide rPGa 2.240 1.830 -0.410
GaP Gallium monophosphide rPGa 2.240 1.830 -0.410
ClF3 Chlorine trifluoride rFCl 1.597 1.973 0.377
ClF3 Chlorine trifluoride rFCl 1.597 1.973 0.377
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.749 0.344
ClF3 Chlorine trifluoride rFCl 1.597 1.907 0.310
ClF3 Chlorine trifluoride rFCl 1.597 1.907 0.310
GaP Gallium monophosphide rPGa 2.110 1.830 -0.280
GaP Gallium monophosphide rPGa 2.110 1.830 -0.280
GaP Gallium monophosphide rPGa 2.110 1.830 -0.280
GaP Gallium monophosphide rPGa 2.110 1.830 -0.280
ClF3 Chlorine trifluoride rFCl 1.697 1.973 0.277
ClF3 Chlorine trifluoride rFCl 1.697 1.973 0.277
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
GaP Gallium monophosphide rPGa 2.250 1.990 -0.260
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.965 0.252
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
GaP Gallium monophosphide rPGa 2.240 1.990 -0.250
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.757 0.218
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.602 0.193
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
GeH germylidene rHGe 1.588 1.427 -0.161
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.745 0.149
OH- hydroxide anion rOH 0.964 1.105 0.141
CHFClBr fluorochlorobromomethane rCCl 1.745 1.882 0.137
FNO2 Nitryl fluoride rNO 1.180 1.311 0.131
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
GaP Gallium monophosphide rPGa 2.110 1.990 -0.120
NO2 Nitrogen dioxide rNO 1.193 1.312 0.119
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
SCl sulfur monochloride rSCl 1.975 2.089 0.113
C12H8 biphenylene rCC 1.432 1.534 0.102
N2 Nitrogen diatomic rNN 1.098 1.194 0.096
GeF+ Germanium monofluoride cation rFGe 1.665 1.574 -0.092
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.793 0.087
C12H8 biphenylene rCC 1.524 1.446 -0.078
SiF3 Silicon trifluoride radical rFSi 1.565 1.643 0.078
C2H4O4 Formic acid dimer rCO 1.217 1.292 0.075
NO Nitric oxide rNO 1.154 1.227 0.073
H2O2 Hydrogen peroxide rOH 0.950 1.022 0.072
CH2NOH formaldoxime rHO 0.956 1.026 0.070
CH3CHNOH Acetaldoxime rOH 0.956 1.025 0.069
HF Hydrogen fluoride rHF 0.917 0.985 0.068
CO Carbon monoxide rCO 1.128 1.193 0.064
ClCOClCO Oxalyl chloride rCC 1.534 1.596 0.062
H2O Water rOH 0.958 1.019 0.061
SiH2Cl2 dichlorosilane rSiCl 2.033 2.094 0.061
BH Boron monohydride rBH 1.232 1.172 -0.061
C2N2 Cyanogen rCN 1.154 1.215 0.061
HCONHCH3 N-methylformamide rCN 1.366 1.424 0.058
C2H2O4 Oxalic Acid rCO 1.336 1.394 0.058
HCONHCH3 N-methylformamide rCN 1.366 1.424 0.058
CH3CHNOH Acetaldoxime rCN 1.276 1.333 0.057
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
NH2CONH2 Urea rCN 1.378 1.433 0.055
AsCl3 Arsenous trichloride rClAs 2.166 2.219 0.053
ClCOClCO Oxalyl chloride rCO 1.182 1.235 0.053
CH2NOH formaldoxime rCN 1.276 1.329 0.053
F2 Fluorine diatomic rFF 1.412 1.362 -0.050
82 molecules.