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)/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.288 0.300
SO2 Sulfur dioxide rSO 1.432 1.623 0.191
F2 Fluorine diatomic rFF 1.412 1.555 0.143
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 1.695 0.065
BF3 Borane, trifluoro- rBF 1.307 1.368 0.061
H2CO Formaldehyde rCO 1.205 1.264 0.059
C3H6 Cyclopropane rCC 1.501 1.557 0.056
N2 Nitrogen diatomic rNN 1.098 1.150 0.052
11 molecules.