return to home page

IV.D.7. (XVIII.A.2.)

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(TQ)/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.286 0.298
SO2 Sulfur dioxide rSO 1.432 1.643 0.211
F2 Fluorine diatomic rFF 1.412 1.556 0.144
BF Boron monofluoride rBF 1.267 1.373 0.106
O2 Oxygen diatomic rOO 1.208 1.302 0.095
NO Nitric oxide rNO 1.154 1.234 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.698 0.068
BF3 Borane, trifluoro- rBF 1.307 1.368 0.061
H2CO Formaldehyde rCO 1.205 1.264 0.059
C3H6 Cyclopropane rCC 1.501 1.558 0.057
N2 Nitrogen diatomic rNN 1.098 1.150 0.053
11 molecules.