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 MP3=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 1.965 0.368
ClF3 Chlorine trifluoride rFCl 1.597 1.965 0.368
Ar2 Argon dimer rArAr 3.758 4.087 0.329
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
H2S2 Disulfane rSS 2.056 2.325 0.269
ClF3 Chlorine trifluoride rFCl 1.697 1.965 0.268
ClF3 Chlorine trifluoride rFCl 1.697 1.965 0.268
GaP Gallium monophosphide rPGa 2.110 2.361 0.251
GaP Gallium monophosphide rPGa 2.110 2.361 0.251
GaP Gallium monophosphide rPGa 2.110 2.361 0.251
GaP Gallium monophosphide rPGa 2.110 2.361 0.251
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.622 0.217
SCl sulfur monochloride rSCl 1.975 2.190 0.215
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.803 0.200
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
AsCl3 Arsenous trichloride rClAs 2.166 2.328 0.163
SiH2Cl2 dichlorosilane rSiCl 2.033 2.188 0.155
CHFClBr fluorochlorobromomethane rCCl 1.745 1.899 0.154
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
ClF3 Chlorine trifluoride rFCl 1.697 1.848 0.151
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.852 0.139
ClCOClCO Oxalyl chloride rCCl 1.744 1.879 0.135
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.541 0.132
TiCl Titanium Monochloride rClTi 2.265 2.393 0.129
GaP Gallium monophosphide rPGa 2.240 2.361 0.121
GaP Gallium monophosphide rPGa 2.240 2.361 0.121
GaP Gallium monophosphide rPGa 2.240 2.361 0.121
GaP Gallium monophosphide rPGa 2.240 2.361 0.121
GaP Gallium monophosphide rPGa 2.250 2.361 0.111
GaP Gallium monophosphide rPGa 2.250 2.361 0.111
GaP Gallium monophosphide rPGa 2.250 2.361 0.111
GaP Gallium monophosphide rPGa 2.250 2.361 0.111
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.650 0.111
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
CH2BrF Methane, bromofluoro- rCBr 1.915 2.019 0.104
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.803 0.097
CH3SH Methanethiol rCS 1.818 1.915 0.097
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
OH- hydroxide anion rOH 0.964 1.056 0.092
GaP Gallium monophosphide rPGa 2.450 2.361 -0.089
GaP Gallium monophosphide rPGa 2.450 2.361 -0.089
GaP Gallium monophosphide rPGa 2.450 2.361 -0.089
GaP Gallium monophosphide rPGa 2.450 2.361 -0.089
O2- oxygen diatomic anion rOO 1.350 1.438 0.088
CH3CHNOH Acetaldoxime rNO 1.408 1.490 0.082
CH2NOH formaldoxime rN-O 1.408 1.488 0.080
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.672 0.076
SiF+ silicon monofluoride cation rFSi 1.527 1.593 0.066
CHFClBr fluorochlorobromomethane rCBr 1.928 1.990 0.062
SiF3 Silicon trifluoride radical rFSi 1.565 1.625 0.060
H2O2 Hydrogen peroxide rOO 1.475 1.531 0.056
H2CS Thioformaldehyde rCS 1.611 1.666 0.055
FNO2 Nitryl fluoride rNO 1.180 1.232 0.052
63 molecules.