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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.259 0.271
SO2 Sulfur dioxide rSO 1.432 1.663 0.230
F2 Fluorine diatomic rFF 1.412 1.535 0.123
O2 Oxygen diatomic rOO 1.208 1.314 0.107
Na2 Sodium diatomic rNaNa 3.079 3.174 0.095
BF Boron monofluoride rBF 1.267 1.349 0.082
LiH Lithium Hydride rLiH 1.595 1.664 0.069
CO Carbon monoxide rCO 1.128 1.194 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.691 0.061
BF3 Borane, trifluoro- rBF 1.307 1.367 0.060
CO2 Carbon dioxide rCO 1.162 1.219 0.057
H2CO Formaldehyde rCO 1.205 1.259 0.054
12 molecules.