return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 MP3/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.234 0.246
SO2 Sulfur dioxide rSO 1.432 1.607 0.175
Na2 Sodium diatomic rNaNa 3.079 3.212 0.133
BF Boron monofluoride rBF 1.267 1.342 0.075
F2 Fluorine diatomic rFF 1.412 1.485 0.073
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
O2 Oxygen diatomic rOO 1.208 1.270 0.062
HCl Hydrogen chloride rHCl 1.275 1.333 0.058
C3H6 Cyclopropane rCC 1.501 1.555 0.054
9 molecules.