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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 CCD/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.269 0.281
IBr Iodine monobromide rBrI 2.469 2.724 0.255
Na2 Sodium diatomic rNaNa 3.079 3.318 0.239
ICl Iodine monochloride rClI 2.321 2.542 0.222
SO2 Sulfur dioxide rSO 1.432 1.606 0.174
BF Boron monofluoride rBF 1.267 1.371 0.104
IF Iodine monofluoride rFI 1.910 2.007 0.097
F2 Fluorine diatomic rFF 1.412 1.505 0.093
O2 Oxygen diatomic rOO 1.208 1.280 0.072
LiH Lithium Hydride rLiH 1.595 1.661 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.695 0.065
BF3 Borane, trifluoro- rBF 1.307 1.365 0.058
C3H6 Cyclopropane rCC 1.501 1.553 0.052
H2CO Formaldehyde rCO 1.205 1.255 0.050
14 molecules.