return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 M06-2X/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.171 0.183
SO2 Sulfur dioxide rSO 1.432 1.585 0.153
ICl Iodine monochloride rClI 2.321 2.462 0.141
IBr Iodine monobromide rBrI 2.469 2.596 0.127
Na2 Sodium diatomic rNaNa 3.079 3.191 0.113
IF Iodine monofluoride rFI 1.910 1.986 0.076
BF Boron monofluoride rBF 1.267 1.320 0.053
HCl Hydrogen chloride rHCl 1.275 1.326 0.051
AlF3 Aluminum trifluoride rAlF 1.630 1.680 0.050
9 molecules.