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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.254 0.266
IBr Iodine monobromide rBrI 2.469 2.709 0.240
ICl Iodine monochloride rClI 2.321 2.545 0.224
SO2 Sulfur dioxide rSO 1.432 1.645 0.212
Na2 Sodium diatomic rNaNa 3.079 3.286 0.207
O2 Oxygen diatomic rOO 1.208 1.300 0.092
BF Boron monofluoride rBF 1.267 1.359 0.092
F2 Fluorine diatomic rFF 1.412 1.492 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.701 0.071
NO Nitric oxide rNO 1.154 1.221 0.067
BF3 Borane, trifluoro- rBF 1.307 1.365 0.058
CO Carbon monoxide rCO 1.128 1.181 0.053
HCl Hydrogen chloride rHCl 1.275 1.327 0.052
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
14 molecules.