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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 MP3/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.452 0.373
Cl2 Chlorine diatomic rClCl 1.988 2.235 0.247
SO2 Sulfur dioxide rSO 1.432 1.619 0.187
LiH Lithium Hydride rLiH 1.595 1.689 0.094
BF Boron monofluoride rBF 1.267 1.349 0.082
F2 Fluorine diatomic rFF 1.412 1.491 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.705 0.075
O2 Oxygen diatomic rOO 1.208 1.279 0.071
C3H6 Cyclopropane rCC 1.501 1.567 0.066
C2H2 Acetylene rCC 1.203 1.261 0.059
CH2CHCH3 Propene rCC 1.488 1.546 0.058
H2CO Formaldehyde rCO 1.205 1.262 0.057
HCl Hydrogen chloride rHCl 1.275 1.326 0.052
C2H4 Ethylene rCC 1.339 1.391 0.052
N2 Nitrogen diatomic rNN 1.098 1.149 0.052
15 molecules.