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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 PBEPBEultrafine/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.391 0.313
Cl2 Chlorine diatomic rClCl 1.988 2.208 0.220
SO2 Sulfur dioxide rSO 1.432 1.649 0.217
IBr Iodine monobromide rBrI 2.469 2.631 0.162
O2 Oxygen diatomic rOO 1.208 1.290 0.083
LiH Lithium Hydride rLiH 1.595 1.677 0.082
BF Boron monofluoride rBF 1.267 1.348 0.081
AlF3 Aluminum trifluoride rAlF 1.630 1.710 0.080
NO Nitric oxide rNO 1.154 1.224 0.070
N2 Nitrogen diatomic rNN 1.098 1.160 0.063
HCl Hydrogen chloride rHCl 1.275 1.337 0.062
CO Carbon monoxide rCO 1.128 1.186 0.058
F2 Fluorine diatomic rFF 1.412 1.467 0.055
C2H2 Acetylene rCC 1.203 1.257 0.054
H2CO Formaldehyde rCO 1.205 1.257 0.052
CO2 Carbon dioxide rCO 1.162 1.214 0.052
BF3 Borane, trifluoro- rBF 1.307 1.357 0.050
17 molecules.