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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 CID/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.484 0.405
Cl2 Chlorine diatomic rClCl 1.988 2.236 0.248
IBr Iodine monobromide rBrI 2.469 2.669 0.200
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
LiH Lithium Hydride rLiH 1.595 1.699 0.104
BF Boron monofluoride rBF 1.267 1.349 0.082
AlF3 Aluminum trifluoride rAlF 1.630 1.700 0.070
O2 Oxygen diatomic rOO 1.208 1.275 0.068
F2 Fluorine diatomic rFF 1.412 1.479 0.067
C3H6 Cyclopropane rCC 1.501 1.558 0.057
C2H2 Acetylene rCC 1.203 1.259 0.056
N2 Nitrogen diatomic rNN 1.098 1.152 0.055
HCl Hydrogen chloride rHCl 1.275 1.329 0.054
H2CO Formaldehyde rCO 1.205 1.259 0.054
CH2CHCH3 Propene rCC 1.488 1.540 0.052
15 molecules.