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 QCISD(T)/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.537 0.646
Ar2 Argon dimer rArAr 3.758 4.386 0.628
Al2 Aluminum diatomic rAlAl 2.701 2.307 -0.394
Al2 Aluminum diatomic rAlAl 2.701 2.307 -0.394
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.214
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.214
GaP Gallium monophosphide rPGa 2.450 2.267 -0.183
GaP Gallium monophosphide rPGa 2.450 2.267 -0.183
GaP Gallium monophosphide rPGa 2.450 2.267 -0.183
GaP Gallium monophosphide rPGa 2.450 2.267 -0.183
GaP Gallium monophosphide rPGa 2.110 2.267 0.157
GaP Gallium monophosphide rPGa 2.110 2.267 0.157
GaP Gallium monophosphide rPGa 2.110 2.267 0.157
GaP Gallium monophosphide rPGa 2.110 2.267 0.157
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
ClF3 Chlorine trifluoride rFCl 1.697 1.810 0.114
ClF3 Chlorine trifluoride rFCl 1.697 1.810 0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.711 0.108
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
LiO lithium oxide rLiO 1.688 1.593 -0.096
LiO lithium oxide rLiO 1.688 1.593 -0.096
K2 Potassium dimer rKK 3.905 3.995 0.090
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
I2 Iodine diatomic rII 2.665 2.744 0.078
ICl Iodine monochloride rClI 2.321 2.392 0.071
IF Iodine monofluoride rFI 1.910 1.978 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.068
ClF3 Chlorine trifluoride rFCl 1.597 1.664 0.068
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.779 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
IBr Iodine monobromide rBrI 2.469 2.531 0.062
ClF Chlorine monofluoride rFCl 1.628 1.689 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
CaH Calcium monohydride rHCa 2.003 2.061 0.058
CaH Calcium monohydride rHCa 2.003 2.060 0.058
GeF+ Germanium monofluoride cation rFGe 1.665 1.720 0.054
NaLi lithium sodium rLiNa 2.889 2.941 0.052
52 molecules.