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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 B3LYPultrafine/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.812 -1.171
Cl2 Chlorine diatomic rClCl 1.988 2.233 0.245
IBr Iodine monobromide rBrI 2.469 2.679 0.210
SO2 Sulfur dioxide rSO 1.432 1.582 0.150
O2 Oxygen diatomic rOO 1.208 1.300 0.093
B2 Boron diatomic rBB 1.590 1.652 0.062
B2 Boron diatomic rBB 1.590 1.531 -0.059
HF Hydrogen fluoride rHF 0.917 0.969 0.052
8 molecules.