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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)=FULL/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.287 0.300
ICl Iodine monochloride rClI 2.321 2.561 0.240
IBr Iodine monobromide rBrI 2.469 2.707 0.238
SO2 Sulfur dioxide rSO 1.432 1.635 0.203
F2 Fluorine diatomic rFF 1.412 1.548 0.136
IF Iodine monofluoride rFI 1.910 2.038 0.128
Na2 Sodium diatomic rNaNa 3.079 3.188 0.109
BF Boron monofluoride rBF 1.267 1.375 0.109
O2 Oxygen diatomic rOO 1.208 1.297 0.090
LiH Lithium Hydride rLiH 1.595 1.662 0.067
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
NO Nitric oxide rNO 1.154 1.219 0.066
BF3 Borane, trifluoro- rBF 1.307 1.369 0.062
H2CO Formaldehyde rCO 1.205 1.264 0.059
C3H6 Cyclopropane rCC 1.501 1.556 0.055
CO Carbon monoxide rCO 1.128 1.181 0.053
N2 Nitrogen diatomic rNN 1.098 1.149 0.052
HCl Hydrogen chloride rHCl 1.275 1.325 0.051
18 molecules.