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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 B1B95/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.205 0.217
Na2 Sodium diatomic rNaNa 3.079 3.277 0.198
IBr Iodine monobromide rBrI 2.469 2.651 0.183
SO2 Sulfur dioxide rSO 1.432 1.598 0.165
BF Boron monofluoride rBF 1.267 1.344 0.078
HFCO formyl fluoride rCF 1.338 1.402 0.064
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
7 molecules.