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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 PBEPBEultrafine/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.271 4.843
C12H8 biphenylene rCC 1.370 2.910 1.540
C12H8 biphenylene rCC 1.372 2.467 1.095
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
Mg2 Magnesium diatomic rMgMg 3.891 3.501 -0.389
Be2 Beryllium diatomic rBeBe 2.460 2.162 -0.298
Ne2+ Neon dimer cation rNeNe 1.765 1.907 0.142
F2SO Thionyl Fluoride rFS 1.585 1.678 0.093
C12H8 biphenylene rCC 1.524 1.433 -0.091
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.120 0.089
C12H8 biphenylene rCC 1.432 1.511 0.079
AlCl Aluminum monochloride rAlCl 2.130 2.201 0.071
SO2 Sulfur dioxide rSO 1.432 1.501 0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
B2 Boron diatomic rBB 1.590 1.657 0.067
SF5Cl sulfur chloropentafluoride rFS 1.576 1.643 0.067
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
F2SO Thionyl Fluoride rOS 1.413 1.474 0.062
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.085 0.059
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
PO Phosphorus monoxide rPO 1.476 1.532 0.056
GaCl Gallium monochloride rClGa 2.202 2.257 0.055
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
SCl sulfur monochloride rSCl 1.975 2.026 0.051
30 molecules.