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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 QCISD/LANL2DZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.645 0.213
Cl2 Chlorine diatomic rClCl 1.988 2.277 0.289
IBr Iodine monobromide rBrI 2.469 2.731 0.262
ICl Iodine monochloride rClI 2.321 2.552 0.231
BF Boron monofluoride rBF 1.267 1.377 0.111
IF Iodine monofluoride rFI 1.910 2.019 0.109
Na2 Sodium diatomic rNaNa 3.079 3.333 0.255
7 molecules.