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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.388 -0.691
SO2 Sulfur dioxide rSO 1.432 1.619 0.186
Cl2 Chlorine diatomic rClCl 1.988 2.119 0.131
NO Nitric oxide rNO 1.154 1.240 0.086
N2 Nitrogen diatomic rNN 1.098 1.181 0.083
OH Hydroxyl radical rOH 0.970 1.051 0.082
HF Hydrogen fluoride rHF 0.917 0.995 0.079
O2 Oxygen diatomic rOO 1.208 1.285 0.078
H2O Water rOH 0.958 1.027 0.069
LiH Lithium Hydride rLiH 1.595 1.526 -0.069
HCl Hydrogen chloride rHCl 1.275 1.342 0.067
CO2 Carbon dioxide rCO 1.162 1.227 0.065
CO Carbon monoxide rCO 1.128 1.188 0.060
13 molecules.