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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 wB97X-D/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.309 -107.191
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
GaP Gallium monophosphide rPGa 2.450 1.976 -0.474
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
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.773 0.368
ClF3 Chlorine trifluoride rFCl 1.597 1.904 0.307
ClF3 Chlorine trifluoride rFCl 1.597 1.904 0.307
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.908 0.305
ClF3 Chlorine trifluoride rFCl 1.597 1.872 0.275
ClF3 Chlorine trifluoride rFCl 1.597 1.872 0.275
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
GaP Gallium monophosphide rPGa 2.250 1.976 -0.274
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
GaP Gallium monophosphide rPGa 2.240 1.976 -0.264
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
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 1.751 0.212
ClF3 Chlorine trifluoride rFCl 1.697 1.904 0.207
ClF3 Chlorine trifluoride rFCl 1.697 1.904 0.207
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.598 0.189
GeH germylidene rHGe 1.588 1.406 -0.182
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.877 0.164
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.749 0.153
Ar2 Argon dimer rArAr 3.758 3.909 0.151
ClF3 Chlorine trifluoride rFCl 1.697 1.844 0.148
ClF3 Chlorine trifluoride rFCl 1.697 1.844 0.148
OH- hydroxide anion rOH 0.964 1.102 0.138
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
GaP Gallium monophosphide rPGa 2.110 1.976 -0.134
CHFClBr fluorochlorobromomethane rCCl 1.745 1.879 0.134
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
FNO2 Nitryl fluoride rNO 1.180 1.296 0.116
GeF+ Germanium monofluoride cation rFGe 1.665 1.552 -0.113
NO2 Nitrogen dioxide rNO 1.193 1.292 0.098
C12H8 biphenylene rCC 1.432 1.530 0.098
ClCOClCO Oxalyl chloride rCCl 1.744 1.842 0.098
C2H4O4 Formic acid dimer rCO 1.217 1.309 0.092
C12H8 biphenylene rCC 1.524 1.436 -0.088
SiF3 Silicon trifluoride radical rFSi 1.565 1.650 0.085
H2O2 Hydrogen peroxide rOH 0.950 1.033 0.083
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.785 0.079
NO Nitric oxide rNO 1.154 1.232 0.078
N2 Nitrogen diatomic rNN 1.098 1.175 0.077
NS Mononitrogen monosulfide rNS 1.497 1.573 0.076
CH2NOH formaldoxime rHO 0.956 1.025 0.069
CH3CHNOH Acetaldoxime rOH 0.956 1.024 0.068
ClCOClCO Oxalyl chloride rCC 1.534 1.592 0.058
BH Boron monohydride rBH 1.232 1.175 -0.058
SiH2Cl2 dichlorosilane rSiCl 2.033 2.089 0.056
HCONHCH3 N-methylformamide rCN 1.366 1.420 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
HCONHCH3 N-methylformamide rCN 1.366 1.419 0.053
NH2CONH2 Urea rCN 1.378 1.429 0.051
C2H2O4 Oxalic Acid rCO 1.205 1.256 0.051
74 molecules.