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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 MP4=FULL/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 6.007 2.928
SO2 Sulfur dioxide rSO 1.432 1.628 0.196
Cl2 Chlorine diatomic rClCl 1.988 2.123 0.135
CO Carbon monoxide rCO 1.128 1.234 0.105
CO2 Carbon dioxide rCO 1.162 1.266 0.104
N2 Nitrogen diatomic rNN 1.098 1.190 0.093
OH Hydroxyl radical rOH 0.970 1.048 0.078
O2 Oxygen diatomic rOO 1.208 1.285 0.078
HF Hydrogen fluoride rHF 0.917 0.991 0.074
H2O Water rOH 0.958 1.026 0.068
HCl Hydrogen chloride rHCl 1.275 1.340 0.065
H2CO Formaldehyde rCO 1.205 1.267 0.062
NH3 Ammonia rNH 1.012 1.068 0.055
CH2CHCH3 Propene rCC 1.488 1.543 0.055
LiH Lithium Hydride rLiH 1.595 1.542 -0.053
15 molecules.