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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=FULL/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.276 0.288
Na2 Sodium diatomic rNaNa 3.079 3.333 0.255
SO2 Sulfur dioxide rSO 1.432 1.627 0.195
F2 Fluorine diatomic rFF 1.412 1.525 0.113
BF Boron monofluoride rBF 1.267 1.373 0.107
O2 Oxygen diatomic rOO 1.208 1.287 0.079
LiH Lithium Hydride rLiH 1.595 1.665 0.070
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 1.367 0.060
H2CO Formaldehyde rCO 1.205 1.259 0.054
C3H6 Cyclopropane rCC 1.501 1.554 0.053
12 molecules.