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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 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
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
SiP Silicon monophosphide rSiP 2.078 1.990 -0.087
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
15 molecules.