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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 B1B95/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.215
ICl Iodine monochloride rClI 2.321 2.490 0.169
IBr Iodine monobromide rBrI 2.469 2.619 0.150
SO2 Sulfur dioxide rSO 1.432 1.578 0.146
IF Iodine monofluoride rFI 1.910 2.009 0.099
BF Boron monofluoride rBF 1.267 1.344 0.078
HFCO formyl fluoride rCF 1.338 1.401 0.063
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
8 molecules.