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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 MP2=FULL/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.219 0.231
SO2 Sulfur dioxide rSO 1.432 1.641 0.209
ICl Iodine monochloride rClI 2.321 2.506 0.185
IBr Iodine monobromide rBrI 2.469 2.644 0.175
O2 Oxygen diatomic rOO 1.208 1.345 0.137
Na2 Sodium diatomic rNaNa 3.079 3.213 0.134
IF Iodine monofluoride rFI 1.910 2.025 0.115
F2 Fluorine diatomic rFF 1.412 1.496 0.084
N2 Nitrogen diatomic rNN 1.098 1.181 0.084
BF Boron monofluoride rBF 1.267 1.347 0.081
AlF3 Aluminum trifluoride rAlF 1.630 1.706 0.076
H2CO Formaldehyde rCO 1.205 1.272 0.067
CO Carbon monoxide rCO 1.128 1.190 0.062
CO2 Carbon dioxide rCO 1.162 1.220 0.058
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
C3H6 Cyclopropane rCC 1.501 1.554 0.053
BF3 Borane, trifluoro- rBF 1.307 1.359 0.052
17 molecules.