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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 B2PLYP/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.206 0.218
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
O2 Oxygen diatomic rOO 1.208 1.297 0.090
BF Boron monofluoride rBF 1.267 1.336 0.070
NO Nitric oxide rNO 1.154 1.217 0.064
F2 Fluorine diatomic rFF 1.412 1.470 0.058
N2 Nitrogen diatomic rNN 1.098 1.152 0.054
7 molecules.