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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/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.277 0.289
ICl Iodine monochloride rClI 2.321 2.555 0.234
IBr Iodine monobromide rBrI 2.469 2.703 0.234
SO2 Sulfur dioxide rSO 1.432 1.624 0.192
IF Iodine monofluoride rFI 1.910 2.035 0.125
F2 Fluorine diatomic rFF 1.412 1.524 0.112
BF Boron monofluoride rBF 1.267 1.377 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
O2 Oxygen diatomic rOO 1.208 1.290 0.082
NO Nitric oxide rNO 1.154 1.228 0.075
LiH Lithium Hydride rLiH 1.595 1.661 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.696 0.066
BF3 Borane, trifluoro- rBF 1.307 1.369 0.062
H2CO Formaldehyde rCO 1.205 1.262 0.057
C3H6 Cyclopropane rCC 1.501 1.554 0.053
CO Carbon monoxide rCO 1.128 1.180 0.051
16 molecules.