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 ROHF/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
GaP Gallium monophosphide rPGa 2.110 2.319 0.209
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
GaP Gallium monophosphide rPGa 2.450 2.319 -0.131
SiP Silicon monophosphide rSiP 2.078 1.967 -0.111
Si2 Silicon diatomic rSiSi 2.246 2.144 -0.102
B2 Boron diatomic rBB 1.590 1.502 -0.088
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
GaP Gallium monophosphide rPGa 2.240 2.319 0.079
TiH Titanium monohydride rHTi 1.785 1.860 0.075
Ne2+ Neon dimer cation rNeNe 1.765 1.692 -0.073
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
GaP Gallium monophosphide rPGa 2.250 2.319 0.069
O2- oxygen diatomic anion rOO 1.350 1.282 -0.068
TiCl Titanium Monochloride rClTi 2.265 2.328 0.063
BC boron monocarbide rBC 1.491 1.431 -0.060
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
BH Boron monohydride rBH 1.232 1.178 -0.054
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
SeO Selenium monoxide rSeO 1.639 1.586 -0.054
BrNO Nitrosyl bromide rNO 1.146 1.093 -0.053
CH2 Methylene rHC 1.107 1.054 -0.052
CH2 Methylene rHC 1.107 1.054 -0.052
37 molecules.