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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 HF/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 1.822 0.727
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
ClNO2 Nitryl chloride rNCl 1.840 1.753 -0.087
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.990 -0.086
HClO4 perchloric acid rOCl 1.641 1.561 -0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.668 0.071
ClF3 Chlorine trifluoride rFCl 1.597 1.668 0.071
C2Cl2 dichloroacetylene rCC 1.246 1.176 -0.070
HPO HPO rPO 1.512 1.445 -0.067
ClFO3 Perchloryl fluoride rFCl 1.598 1.533 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
AlO Aluminum monoxide rAlO 1.618 1.682 0.064
AlO Aluminum monoxide rAlO 1.618 1.682 0.064
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
ClNO Nitrosyl chloride rNCl 1.975 1.918 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO2Cl2 Sulfuryl chloride rSO 1.443 1.387 -0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.543 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.543 -0.054
29 molecules.