return to home page

IV.D.7. (XVIII.A.2.)

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
H2ONH3 Water Ammonia Dimer rNH 2.983 1.764 -1.219
Cl2 Chlorine diatomic rClCl 1.988 2.237 0.250
IBr Iodine monobromide rBrI 2.469 2.680 0.211
SO2 Sulfur dioxide rSO 1.432 1.604 0.172
O2 Oxygen diatomic rOO 1.208 1.321 0.113
B2 Boron diatomic rBB 1.590 1.657 0.067
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
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
13 molecules.