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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 PBEPBE/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.208 0.220
SO2 Sulfur dioxide rSO 1.432 1.642 0.210
ICl Iodine monochloride rClI 2.321 2.500 0.179
IBr Iodine monobromide rBrI 2.469 2.631 0.162
IF Iodine monofluoride rFI 1.910 2.038 0.128
Na2 Sodium diatomic rNaNa 3.079 3.188 0.110
O2 Oxygen diatomic rOO 1.208 1.287 0.079
AlF3 Aluminum trifluoride rAlF 1.630 1.709 0.079
BF Boron monofluoride rBF 1.267 1.342 0.075
HCl Hydrogen chloride rHCl 1.275 1.342 0.067
NO Nitric oxide rNO 1.154 1.219 0.066
F2 Fluorine diatomic rFF 1.412 1.469 0.057
CO Carbon monoxide rCO 1.128 1.181 0.052
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
14 molecules.