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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 CCD/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.243 0.255
IBr Iodine monobromide rBrI 2.469 2.676 0.207
ICl Iodine monochloride rClI 2.321 2.526 0.205
SO2 Sulfur dioxide rSO 1.432 1.615 0.183
Na2 Sodium diatomic rNaNa 3.079 3.214 0.135
IF Iodine monofluoride rFI 1.910 2.018 0.109
BF Boron monofluoride rBF 1.267 1.351 0.084
F2 Fluorine diatomic rFF 1.412 1.491 0.079
O2 Oxygen diatomic rOO 1.208 1.280 0.073
AlF3 Aluminum trifluoride rAlF 1.630 1.700 0.070
HCl Hydrogen chloride rHCl 1.275 1.337 0.062
C3H6 Cyclopropane rCC 1.501 1.556 0.055
H2CO Formaldehyde rCO 1.205 1.258 0.053
CH2CHCH3 Propene rCC 1.488 1.539 0.051
14 molecules.