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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 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
ICl Iodine monochloride rClI 2.321 2.517 0.197
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
Na2 Sodium diatomic rNaNa 3.079 3.214 0.135
IF Iodine monofluoride rFI 1.910 2.011 0.101
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
11 molecules.