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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 QCISD(T)/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.283 0.295
IBr Iodine monobromide rBrI 2.469 2.735 0.266
Na2 Sodium diatomic rNaNa 3.079 3.333 0.255
ICl Iodine monochloride rClI 2.321 2.556 0.235
SO2 Sulfur dioxide rSO 1.432 1.662 0.230
F2 Fluorine diatomic rFF 1.412 1.545 0.133
IF Iodine monofluoride rFI 1.910 2.022 0.112
BF Boron monofluoride rBF 1.267 1.377 0.111
O2 Oxygen diatomic rOO 1.208 1.299 0.092
LiH Lithium Hydride rLiH 1.595 1.665 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.699 0.069
NO Nitric oxide rNO 1.154 1.222 0.068
BF3 Borane, trifluoro- rBF 1.307 1.370 0.063
H2CO Formaldehyde rCO 1.205 1.265 0.060
C3H6 Cyclopropane rCC 1.501 1.557 0.056
CO Carbon monoxide rCO 1.128 1.182 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
N2 Nitrogen diatomic rNN 1.098 1.150 0.052
18 molecules.