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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/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.236 0.248
IBr Iodine monobromide rBrI 2.469 2.674 0.205
ICl Iodine monochloride rClI 2.321 2.524 0.203
SO2 Sulfur dioxide rSO 1.432 1.606 0.174
Na2 Sodium diatomic rNaNa 3.079 3.230 0.151
IF Iodine monofluoride rFI 1.910 2.018 0.108
BF Boron monofluoride rBF 1.267 1.346 0.079
F2 Fluorine diatomic rFF 1.412 1.483 0.071
O2 Oxygen diatomic rOO 1.208 1.273 0.065
AlF3 Aluminum trifluoride rAlF 1.630 1.694 0.064
HCl Hydrogen chloride rHCl 1.275 1.336 0.062
11 molecules.