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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)/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.286 0.298
ICl Iodine monochloride rClI 2.321 2.560 0.239
IBr Iodine monobromide rBrI 2.469 2.707 0.238
SO2 Sulfur dioxide rSO 1.432 1.641 0.209
F2 Fluorine diatomic rFF 1.412 1.544 0.132
IF Iodine monofluoride rFI 1.910 2.038 0.128
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
BF Boron monofluoride rBF 1.267 1.377 0.110
O2 Oxygen diatomic rOO 1.208 1.299 0.091
NO Nitric oxide rNO 1.154 1.222 0.068
AlF3 Aluminum trifluoride rAlF 1.630 1.696 0.066
LiH Lithium Hydride rLiH 1.595 1.661 0.066
BF3 Borane, trifluoro- rBF 1.307 1.370 0.063
H2CO Formaldehyde rCO 1.205 1.264 0.059
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.