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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 B3LYPultrafine/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.203 0.215
SO2 Sulfur dioxide rSO 1.432 1.620 0.188
ICl Iodine monochloride rClI 2.321 2.497 0.176
IBr Iodine monobromide rBrI 2.469 2.630 0.161
IF Iodine monofluoride rFI 1.910 2.017 0.107
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
AlF3 Aluminum trifluoride rAlF 1.630 1.696 0.066
O2 Oxygen diatomic rOO 1.208 1.273 0.065
BF Boron monofluoride rBF 1.267 1.331 0.064
HCl Hydrogen chloride rHCl 1.275 1.333 0.058
NO Nitric oxide rNO 1.154 1.208 0.054
11 molecules.