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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 CISD/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.260 0.273
IBr Iodine monobromide rBrI 2.469 2.694 0.225
ICl Iodine monochloride rClI 2.321 2.544 0.223
SO2 Sulfur dioxide rSO 1.432 1.580 0.148
IF Iodine monofluoride rFI 1.910 2.022 0.113
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
BF Boron monofluoride rBF 1.267 1.366 0.099
F2 Fluorine diatomic rFF 1.412 1.496 0.084
LiH Lithium Hydride rLiH 1.595 1.661 0.066
O2 Oxygen diatomic rOO 1.208 1.271 0.064
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
BF3 Borane, trifluoro- rBF 1.307 1.358 0.051
12 molecules.