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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 B3LYPultrafine/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.377 0.298
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.214
SO2 Sulfur dioxide rSO 1.432 1.627 0.195
ICl Iodine monochloride rClI 2.321 2.497 0.177
IBr Iodine monobromide rBrI 2.469 2.630 0.161
IF Iodine monofluoride rFI 1.910 2.019 0.109
LiH Lithium Hydride rLiH 1.595 1.664 0.070
BF Boron monofluoride rBF 1.267 1.336 0.069
O2 Oxygen diatomic rOO 1.208 1.276 0.068
AlF3 Aluminum trifluoride rAlF 1.630 1.698 0.068
NO Nitric oxide rNO 1.154 1.212 0.058
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
13 molecules.