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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 CCD/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.269 0.281
IBr Iodine monobromide rBrI 2.469 2.696 0.227
ICl Iodine monochloride rClI 2.321 2.547 0.226
SO2 Sulfur dioxide rSO 1.432 1.588 0.156
IF Iodine monofluoride rFI 1.910 2.023 0.113
BF Boron monofluoride rBF 1.267 1.370 0.104
Na2 Sodium diatomic rNaNa 3.079 3.176 0.097
F2 Fluorine diatomic rFF 1.412 1.505 0.093
O2 Oxygen diatomic rOO 1.208 1.279 0.072
AlF3 Aluminum trifluoride rAlF 1.630 1.692 0.062
LiH Lithium Hydride rLiH 1.595 1.657 0.062
BF3 Borane, trifluoro- rBF 1.307 1.364 0.057
C3H6 Cyclopropane rCC 1.501 1.553 0.052
13 molecules.