return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 MP4/CEP-121G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.670 0.238
F2 Fluorine diatomic rFF 1.412 1.524 0.112
O2 Oxygen diatomic rOO 1.208 1.318 0.111
Cl2 Chlorine diatomic rClCl 1.988 2.248 0.260
IBr Iodine monobromide rBrI 2.469 2.677 0.208
ICl Iodine monochloride rClI 2.321 2.531 0.210
IF Iodine monofluoride rFI 1.910 2.038 0.129
Na2 Sodium diatomic rNaNa 3.079 3.213 0.134
8 molecules.