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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 CCD/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.585 2.125
Mg2 Magnesium diatomic rMgMg 3.891 4.946 1.055
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
Be2 Beryllium diatomic rBeBe 2.460 2.039 -0.421
Al2 Aluminum diatomic rAlAl 2.701 3.011 0.310
Ne2 Neon dimer rNeNe 3.100 3.272 0.172
B2 Boron diatomic rBB 1.590 1.418 -0.172
Si2 Silicon diatomic rSiSi 2.246 2.111 -0.135
CH3CH2O Ethoxy radical rCC 1.521 1.398 -0.123
Na2 Sodium diatomic rNaNa 3.079 3.200 0.121
BC boron monocarbide rBC 1.491 1.404 -0.088
C2 Carbon diatomic rCC 1.243 1.329 0.087
B2 Boron diatomic rBB 1.590 1.667 0.077
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.076
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
AlN Aluminum nitride rNAl 1.786 1.723 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
SCl sulfur monochloride rSCl 1.975 2.037 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.048 0.061
GaCl Gallium monochloride rClGa 2.202 2.262 0.060
PF+ phosphorus monofluoride cation rFP 1.500 1.560 0.060
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
NCl nitrogen monochloride rNCl 1.611 1.668 0.058
F2SO Thionyl Fluoride rFS 1.585 1.643 0.057
GeCl Germanium monochloride rClGe 2.164 2.220 0.056
PF phosphorus monofluoride rPF 1.593 1.648 0.056
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.078 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.050
35 molecules.