return to home page

IV.D.7. (XVIII.A.2.)

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 CID/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.230 0.242
IBr Iodine monobromide rBrI 2.469 2.669 0.200
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
Na2 Sodium diatomic rNaNa 3.079 3.214 0.135
BF Boron monofluoride rBF 1.267 1.343 0.076
AlF3 Aluminum trifluoride rAlF 1.630 1.693 0.063
HCl Hydrogen chloride rHCl 1.275 1.335 0.060
O2 Oxygen diatomic rOO 1.208 1.268 0.060
F2 Fluorine diatomic rFF 1.412 1.472 0.060
9 molecules.