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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 BLYP/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.235 0.247
SO2 Sulfur dioxide rSO 1.432 1.652 0.220
ICl Iodine monochloride rClI 2.321 2.528 0.207
IBr Iodine monobromide rBrI 2.469 2.664 0.195
IF Iodine monofluoride rFI 1.910 2.050 0.140
Na2 Sodium diatomic rNaNa 3.079 3.180 0.101
O2 Oxygen diatomic rOO 1.208 1.301 0.093
AlF3 Aluminum trifluoride rAlF 1.630 1.710 0.080
BF Boron monofluoride rBF 1.267 1.342 0.076
NO Nitric oxide rNO 1.154 1.228 0.074
F2 Fluorine diatomic rFF 1.412 1.485 0.073
HCl Hydrogen chloride rHCl 1.275 1.345 0.070
CO2 Carbon dioxide rCO 1.162 1.216 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
N2 Nitrogen diatomic rNN 1.098 1.151 0.054
H2CO Formaldehyde rCO 1.205 1.258 0.053
BF3 Borane, trifluoro- rBF 1.307 1.359 0.052
C3H6 Cyclopropane rCC 1.501 1.553 0.052
18 molecules.