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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 15.787 12.709
SO2 Sulfur dioxide rSO 1.432 1.626 0.194
Cl2 Chlorine diatomic rClCl 1.988 2.113 0.125
O2 Oxygen diatomic rOO 1.208 1.293 0.085
N2 Nitrogen diatomic rNN 1.098 1.176 0.078
OH Hydroxyl radical rOH 0.970 1.043 0.073
HF Hydrogen fluoride rHF 0.917 0.986 0.069
H2O Water rOH 0.958 1.022 0.065
HCl Hydrogen chloride rHCl 1.275 1.336 0.061
H2CO Formaldehyde rCO 1.205 1.265 0.060
LiH Lithium Hydride rLiH 1.595 1.537 -0.058
CH2CHCH3 Propene rCC 1.488 1.541 0.053
NH3 Ammonia rNH 1.012 1.065 0.052
13 molecules.