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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 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
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
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
15 molecules.