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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 CISD/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.265 0.277
Na2 Sodium diatomic rNaNa 3.079 3.333 0.255
IBr Iodine monobromide rBrI 2.469 2.723 0.254
SO2 Sulfur dioxide rSO 1.432 1.598 0.166
BF Boron monofluoride rBF 1.267 1.366 0.100
F2 Fluorine diatomic rFF 1.412 1.496 0.084
LiH Lithium Hydride rLiH 1.595 1.665 0.070
O2 Oxygen diatomic rOO 1.208 1.272 0.064
AlF3 Aluminum trifluoride rAlF 1.630 1.689 0.059
BF3 Borane, trifluoro- rBF 1.307 1.359 0.052
10 molecules.