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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 B2PLYP=FULLultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.958 -1.025
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
Ar2 Argon dimer rArAr 3.758 4.120 0.362
ONNO NO dimer rNN 2.236 1.909 -0.327
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
C3H7SH 1-Propanethiol rCS 1.820 1.752 -0.068
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
SOCl2 thionyl chloride rSCl 2.076 2.136 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
ClS2 Sulfur chloride rSCl 2.071 2.130 0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
ClFO3 Perchloryl fluoride rClO 1.400 1.453 0.053
MgOH magnesium hydroxide rMgO 1.767 1.819 0.052
25 molecules.