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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.234 0.247
Na2 Sodium diatomic rNaNa 3.079 3.314 0.235
IBr Iodine monobromide rBrI 2.469 2.686 0.217
SO2 Sulfur dioxide rSO 1.432 1.636 0.204
ICl Iodine monochloride rClI 2.321 2.516 0.195
O2 Oxygen diatomic rOO 1.208 1.356 0.148
IF Iodine monofluoride rFI 1.910 2.014 0.105
BF Boron monofluoride rBF 1.267 1.367 0.101
F2 Fluorine diatomic rFF 1.412 1.507 0.096
N2 Nitrogen diatomic rNN 1.098 1.175 0.078
AlF3 Aluminum trifluoride rAlF 1.630 1.700 0.070
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 0.061
CO2 Carbon dioxide rCO 1.162 1.213 0.051
C3H6 Cyclopropane rCC 1.501 1.551 0.050
16 molecules.