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 B3LYP/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3S thiomethoxy rCH 1.090 2.357 1.267
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
PCl5 Phosphorus pentachloride rPCl 2.214 2.154 -0.060
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.089 0.059
ClNO2 Nitryl chloride rNCl 1.840 1.898 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.180 0.050
6 molecules.