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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 HF/6-311+G(3df,2pd)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.153 -0.830
ONNO NO dimer rNN 2.236 1.512 -0.724
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.001 -0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.001 -0.388
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
F2 Fluorine diatomic rFF 1.412 1.325 -0.087
8 molecules.