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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.277 0.289
IBr Iodine monobromide rBrI 2.469 2.731 0.262
Na2 Sodium diatomic rNaNa 3.079 3.333 0.255
ICl Iodine monochloride rClI 2.321 2.552 0.231
SO2 Sulfur dioxide rSO 1.432 1.645 0.213
F2 Fluorine diatomic rFF 1.412 1.524 0.112
BF Boron monofluoride rBF 1.267 1.377 0.111
IF Iodine monofluoride rFI 1.910 2.019 0.109
O2 Oxygen diatomic rOO 1.208 1.290 0.083
NO Nitric oxide rNO 1.154 1.229 0.075
LiH Lithium Hydride rLiH 1.595 1.665 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.699 0.069
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 0.052
16 molecules.