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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 PBEPBEultrafine/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.275 -0.803
O2 Oxygen diatomic rOO 1.208 1.321 0.113
ICl Iodine monochloride rClI 2.321 2.385 0.064
HF Hydrogen fluoride rHF 0.917 0.978 0.062
NO Nitric oxide rNO 1.154 1.214 0.060
OH Hydroxyl radical rOH 0.970 1.029 0.059
SO2 Sulfur dioxide rSO 1.432 1.489 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.056
F2 Fluorine diatomic rFF 1.412 1.466 0.054
BF Boron monofluoride rBF 1.267 1.320 0.054
LiH Lithium Hydride rLiH 1.595 1.648 0.053
H2O Water rOH 0.958 1.008 0.050
12 molecules.