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
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Ar2 Argon dimer rArAr 3.758 3.953 0.195
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.190
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
OH- hydroxide anion rOH 0.964 1.056 0.092
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.787 0.090
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
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.665 0.068
TiCl Titanium Monochloride rClTi 2.265 2.322 0.057
H2O2 Hydrogen peroxide rOO 1.475 1.531 0.056
FNO2 Nitryl fluoride rNO 1.180 1.232 0.052
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.654 0.051
35 molecules.