return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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 MP2=FULL/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.247 0.260
ICl Iodine monochloride rClI 2.321 2.526 0.205
SO2 Sulfur dioxide rSO 1.432 1.622 0.190
IBr Iodine monobromide rBrI 2.469 2.658 0.189
O2 Oxygen diatomic rOO 1.208 1.355 0.148
IF Iodine monofluoride rFI 1.910 2.030 0.120
Na2 Sodium diatomic rNaNa 3.079 3.184 0.105
BF Boron monofluoride rBF 1.267 1.367 0.100
F2 Fluorine diatomic rFF 1.412 1.507 0.095
N2 Nitrogen diatomic rNN 1.098 1.175 0.078
AlF3 Aluminum trifluoride rAlF 1.630 1.699 0.069
H2CO Formaldehyde rCO 1.205 1.269 0.064
BF3 Borane, trifluoro- rBF 1.307 1.369 0.062
CO Carbon monoxide rCO 1.128 1.189 0.060
CO2 Carbon dioxide rCO 1.162 1.213 0.051
C3H6 Cyclopropane rCC 1.501 1.551 0.050
16 molecules.