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/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 2.314 0.204
GaP Gallium monophosphide rPGa 2.110 2.314 0.204
GaP Gallium monophosphide rPGa 2.110 2.314 0.204
GaP Gallium monophosphide rPGa 2.110 2.314 0.204
BeCl beryllium monochloride rBeCl 1.797 1.655 -0.142
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
GaP Gallium monophosphide rPGa 2.450 2.314 -0.136
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
SiP Silicon monophosphide rSiP 2.078 1.965 -0.112
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
B2 Boron diatomic rBB 1.590 1.503 -0.087
AlO Aluminum monoxide rAlO 1.618 1.701 0.083
AlO Aluminum monoxide rAlO 1.618 1.701 0.083
TiH Titanium monohydride rHTi 1.785 1.860 0.075
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
GaP Gallium monophosphide rPGa 2.240 2.314 0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.697 -0.068
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
GaP Gallium monophosphide rPGa 2.250 2.314 0.064
NF2 Difluoroamino radical rNF 1.370 1.307 -0.063
NF2 Difluoroamino radical rNF 1.370 1.307 -0.063
O2- oxygen diatomic anion rOO 1.350 1.287 -0.063
TiCl Titanium Monochloride rClTi 2.265 2.325 0.061
BC boron monocarbide rBC 1.491 1.432 -0.059
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
CO Carbon monoxide rCO 1.128 1.184 0.056
O2 Oxygen diatomic rOO 1.208 1.152 -0.055
O2 Oxygen diatomic rOO 1.208 1.152 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.055
BH Boron monohydride rBH 1.232 1.178 -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
48 molecules.