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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.277 4.849
C12H8 biphenylene rCC 1.370 2.911 1.541
C12H8 biphenylene rCC 1.372 2.470 1.098
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
Be2 Beryllium diatomic rBeBe 2.460 2.159 -0.301
Ne2+ Neon dimer cation rNeNe 1.765 1.916 0.151
F2SO Thionyl Fluoride rFS 1.585 1.689 0.103
C12H8 biphenylene rCC 1.524 1.438 -0.086
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.112 0.082
AlCl Aluminum monochloride rAlCl 2.130 2.210 0.080
C12H8 biphenylene rCC 1.432 1.508 0.076
SF5Cl sulfur chloropentafluoride rFS 1.576 1.649 0.073
SO2 Sulfur dioxide rSO 1.432 1.504 0.071
Li2 Lithium diatomic rLiLi 2.673 2.742 0.069
B2 Boron diatomic rBB 1.590 1.658 0.068
F2SO Thionyl Fluoride rOS 1.413 1.477 0.065
GaCl Gallium monochloride rClGa 2.202 2.266 0.064
SO Sulfur monoxide rSO 1.481 1.543 0.062
SO Sulfur monoxide rSO 1.481 1.543 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.087 0.061
PO Phosphorus monoxide rPO 1.476 1.533 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.069 0.055
GaF Gallium monofluoride rFGa 1.774 1.830 0.055
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.055
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
28 molecules.