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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 B3LYPultrafine/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.256 4.828
C12H8 biphenylene rCC 1.370 2.896 1.526
C12H8 biphenylene rCC 1.372 2.455 1.083
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
C12H8 biphenylene rCC 1.524 1.426 -0.098
C12H8 biphenylene rCC 1.432 1.513 0.081
F2SO Thionyl Fluoride rFS 1.585 1.665 0.080
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.077
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.107 0.077
Ne2+ Neon dimer cation rNeNe 1.765 1.836 0.071
GaCl Gallium monochloride rClGa 2.202 2.270 0.068
B2 Boron diatomic rBB 1.590 1.653 0.063
B2 Boron diatomic rBB 1.590 1.531 -0.059
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.084 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.056
SF5Cl sulfur chloropentafluoride rFS 1.576 1.631 0.055
BN boron nitride rBN 1.325 1.270 -0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
23 molecules.