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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 QCISD(T)/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
SO2 Sulfur dioxide rSO 1.432 1.668 0.236
Cl2 Chlorine diatomic rClCl 1.988 2.130 0.143
NO Nitric oxide rNO 1.154 1.253 0.099
N2 Nitrogen diatomic rNN 1.098 1.190 0.092
OH Hydroxyl radical rOH 0.970 1.051 0.082
O2 Oxygen diatomic rOO 1.208 1.286 0.078
HF Hydrogen fluoride rHF 0.917 0.994 0.078
CO2 Carbon dioxide rCO 1.162 1.238 0.075
H2O Water rOH 0.958 1.029 0.071
HCl Hydrogen chloride rHCl 1.275 1.343 0.068
CO Carbon monoxide rCO 1.128 1.194 0.066
CO Carbon monoxide rCO 1.128 1.194 0.065
H2CO Formaldehyde rCO 1.205 1.268 0.063
NH3 Ammonia rNH 1.012 1.070 0.058
CH2CHCH3 Propene rCC 1.488 1.546 0.058
SeS Selenium monosulfide rSSe 2.037 2.093 0.056
17 molecules.