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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 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
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
PCl5 Phosphorus pentachloride rPCl 2.214 2.135 -0.079
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
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
19 molecules.