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 MP2/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3S thiomethoxy rCH 1.090 2.346 1.256
PCl5 Phosphorus pentachloride rPCl 2.214 2.120 -0.094
NS Mononitrogen monosulfide rNS 1.497 1.415 -0.082
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.016 -0.060
BHCl2 Borane, dichloro- rBH 1.130 1.180 0.050
6 molecules.