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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 SVWN/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.374 -0.705
SO2 Sulfur dioxide rSO 1.432 1.618 0.186
Cl2 Chlorine diatomic rClCl 1.988 2.105 0.117
NO Nitric oxide rNO 1.154 1.246 0.092
N2 Nitrogen diatomic rNN 1.098 1.189 0.091
OH Hydroxyl radical rOH 0.970 1.054 0.084
O2 Oxygen diatomic rOO 1.208 1.289 0.081
HF Hydrogen fluoride rHF 0.917 0.998 0.081
H2O Water rOH 0.958 1.030 0.072
HCl Hydrogen chloride rHCl 1.275 1.345 0.070
CO2 Carbon dioxide rCO 1.162 1.229 0.067
CO Carbon monoxide rCO 1.128 1.195 0.067
LiH Lithium Hydride rLiH 1.595 1.534 -0.061
NH3 Ammonia rNH 1.012 1.064 0.051
14 molecules.