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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 CCD/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 2.245 0.257
IBr Iodine monobromide rBrI 2.469 2.676 0.207
SO2 Sulfur dioxide rSO 1.432 1.624 0.191
LiH Lithium Hydride rLiH 1.595 1.699 0.104
BF Boron monofluoride rBF 1.267 1.356 0.090
F2 Fluorine diatomic rFF 1.412 1.497 0.085
O2 Oxygen diatomic rOO 1.208 1.287 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.707 0.077
C3H6 Cyclopropane rCC 1.501 1.569 0.068
C2H2 Acetylene rCC 1.203 1.268 0.065
N2 Nitrogen diatomic rNN 1.098 1.162 0.064
H2CO Formaldehyde rCO 1.205 1.266 0.061
CH2CHCH3 Propene rCC 1.488 1.549 0.061
HCl Hydrogen chloride rHCl 1.275 1.330 0.055
C2H4 Ethylene rCC 1.339 1.394 0.055
CO Carbon monoxide rCO 1.128 1.181 0.053
BF3 Borane, trifluoro- rBF 1.307 1.358 0.051
18 molecules.