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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 BLYP/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.259 0.271
ICl Iodine monochloride rClI 2.321 2.548 0.227
IBr Iodine monobromide rBrI 2.469 2.678 0.209
SO2 Sulfur dioxide rSO 1.432 1.629 0.197
BF Boron monofluoride rBF 1.267 1.359 0.092
O2 Oxygen diatomic rOO 1.208 1.300 0.092
F2 Fluorine diatomic rFF 1.412 1.493 0.081
AlF3 Aluminum trifluoride rAlF 1.630 1.703 0.073
NO Nitric oxide rNO 1.154 1.221 0.067
BF3 Borane, trifluoro- rBF 1.307 1.365 0.058
HCl Hydrogen chloride rHCl 1.275 1.331 0.056
CO Carbon monoxide rCO 1.128 1.182 0.053
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
13 molecules.