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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 CCSD(T)/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.283 0.296
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 1.655 0.223
F2 Fluorine diatomic rFF 1.412 1.548 0.136
IF Iodine monofluoride rFI 1.910 2.022 0.112
BF Boron monofluoride rBF 1.267 1.376 0.109
O2 Oxygen diatomic rOO 1.208 1.298 0.090
LiH Lithium Hydride rLiH 1.595 1.665 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.698 0.068
NO Nitric oxide rNO 1.154 1.220 0.066
BF3 Borane, trifluoro- rBF 1.307 1.369 0.062
H2CO Formaldehyde rCO 1.205 1.265 0.060
C3H6 Cyclopropane rCC 1.501 1.557 0.056
CO Carbon monoxide rCO 1.128 1.181 0.053
N2 Nitrogen diatomic rNN 1.098 1.150 0.052
17 molecules.