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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 QCISD/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.676 2.216
Mg2 Magnesium diatomic rMgMg 3.891 5.009 1.119
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
Be2 Beryllium diatomic rBeBe 2.460 2.051 -0.409
Ne2 Neon dimer rNeNe 3.100 3.254 0.154
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
CO Carbon monoxide rCO 1.128 1.221 0.093
B2 Boron diatomic rBB 1.590 1.670 0.080
AlCl Aluminum monochloride rAlCl 2.130 2.209 0.079
HClO4 perchloric acid rOCl 1.404 1.480 0.076
SO2F2 Sulfuryl fluoride rFS 1.530 1.601 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.819 0.069
SCl sulfur monochloride rSCl 1.975 2.042 0.066
HClO4 perchloric acid rOCl 1.641 1.707 0.066
F2SO Thionyl Fluoride rFS 1.585 1.652 0.066
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
BN boron nitride rBN 1.325 1.261 -0.064
GaCl Gallium monochloride rClGa 2.202 2.264 0.062
GeCl Germanium monochloride rClGe 2.164 2.223 0.059
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
HClO4 perchloric acid rOCl 1.414 1.470 0.056
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.080 0.054
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
SO2 Sulfur dioxide rSO 1.432 1.486 0.054
BrO Bromine monoxide rOBr 1.718 1.770 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.052
BeO beryllium oxide rBeO 1.331 1.382 0.052
F2SO Thionyl Fluoride rOS 1.413 1.464 0.051
30 molecules.