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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 CCSD(T)=FULL/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.367 -0.712
SO2 Sulfur dioxide rSO 1.432 1.693 0.261
Cl2 Chlorine diatomic rClCl 1.988 2.130 0.142
NO Nitric oxide rNO 1.154 1.255 0.102
N2 Nitrogen diatomic rNN 1.098 1.190 0.092
OH Hydroxyl radical rOH 0.970 1.053 0.084
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 1.235 0.072
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 1.192 0.064
H2CO Formaldehyde rCO 1.205 1.268 0.063
NH3 Ammonia rNH 1.012 1.070 0.058
CH2CHCH3 Propene rCC 1.488 1.545 0.057
15 molecules.