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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 BLYP/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.394 0.315
Cl2 Chlorine diatomic rClCl 1.988 2.236 0.248
SO2 Sulfur dioxide rSO 1.432 1.659 0.227
IBr Iodine monobromide rBrI 2.469 2.664 0.195
O2 Oxygen diatomic rOO 1.208 1.304 0.096
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 1.232 0.079
LiH Lithium Hydride rLiH 1.595 1.667 0.072
F2 Fluorine diatomic rFF 1.412 1.483 0.071
HCl Hydrogen chloride rHCl 1.275 1.341 0.066
N2 Nitrogen diatomic rNN 1.098 1.163 0.065
C3H6 Cyclopropane rCC 1.501 1.561 0.060
CO Carbon monoxide rCO 1.128 1.188 0.060
H2CO Formaldehyde rCO 1.205 1.262 0.057
CO2 Carbon dioxide rCO 1.162 1.218 0.056
C2H2 Acetylene rCC 1.203 1.257 0.054
BF3 Borane, trifluoro- rBF 1.307 1.360 0.053
18 molecules.