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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 BLYP/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 8.914 5.023
C12H8 biphenylene rCC 1.428 6.273 4.845
C12H8 biphenylene rCC 1.370 2.902 1.532
C12H8 biphenylene rCC 1.372 2.461 1.089
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
Be2 Beryllium diatomic rBeBe 2.460 2.137 -0.323
Ne2+ Neon dimer cation rNeNe 1.765 1.980 0.215
CaH Calcium monohydride rHCa 2.003 2.189 0.187
HClO4 perchloric acid rOCl 1.641 1.819 0.178
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.165 0.135
Be2 Beryllium diatomic rBeBe 2.460 2.346 -0.114
SO2F2 Sulfuryl fluoride rFS 1.530 1.644 0.114
F2SO Thionyl Fluoride rFS 1.585 1.696 0.110
HClO4 perchloric acid rOCl 1.404 1.508 0.104
K2 Potassium dimer rKK 3.905 4.006 0.101
Cl2 Chlorine diatomic rClCl 1.988 2.088 0.100
SCl2 Sulfur dichloride rSCl 2.014 2.109 0.095
CO Carbon monoxide rCO 1.128 1.221 0.092
C12H8 biphenylene rCC 1.524 1.432 -0.092
PBr3 Phosphorus tribromide rPBr 2.220 2.309 0.088
SCl sulfur monochloride rSCl 1.975 2.062 0.086
C12H8 biphenylene rCC 1.432 1.516 0.084
SF5Cl sulfur chloropentafluoride rFS 1.576 1.659 0.083
HClO4 perchloric acid rOCl 1.414 1.496 0.082
GaCl Gallium monochloride rClGa 2.202 2.277 0.075
GeCl Germanium monochloride rClGe 2.164 2.238 0.074
HOBr Hypobromous acid rBrO 1.834 1.902 0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.093 0.067
AlCl Aluminum monochloride rAlCl 2.130 2.197 0.067
SO2 Sulfur dioxide rSO 1.432 1.498 0.066
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
As4 Arsenic tetramer rAsAs 2.435 2.497 0.062
GeF Germanium monofluoride rFGe 1.745 1.806 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
GaF Gallium monofluoride rFGa 1.774 1.834 0.059
F2SO Thionyl Fluoride rOS 1.413 1.470 0.057
AsF Arsenic monofluoride rFAs 1.736 1.793 0.057
SO2F2 Sulfuryl fluoride rOS 1.405 1.460 0.055
B2 Boron diatomic rBB 1.590 1.643 0.053
41 molecules.