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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(TQ)/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.680 0.248
NO Nitric oxide rNO 1.154 1.268 0.115
N2 Nitrogen diatomic rNN 1.098 1.194 0.096
H2O Water rOH 0.958 1.028 0.071
H2CO Formaldehyde rCO 1.205 1.270 0.065
CO2 Carbon dioxide rCO 1.162 1.225 0.063
NH3 Ammonia rNH 1.012 1.071 0.058
CH2CHCH3 Propene rCC 1.488 1.546 0.058
CO Carbon monoxide rCO 1.128 1.184 0.056
9 molecules.