return to home page

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 CCSD(T)=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.470 0.580
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
Be2 Beryllium diatomic rBeBe 2.460 2.610 0.150
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
Na2 Sodium diatomic rNaNa 3.079 3.193 0.114
Ne2 Neon dimer rNeNe 3.100 3.203 0.103
CO Carbon monoxide rCO 1.128 1.222 0.094
SO2F2 Sulfuryl fluoride rFS 1.530 1.607 0.077
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.077
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.075
F2SO Thionyl Fluoride rFS 1.585 1.658 0.073
AlN Aluminum nitride rNAl 1.786 1.858 0.071
SCl sulfur monochloride rSCl 1.975 2.045 0.070
B2 Boron diatomic rBB 1.590 1.660 0.070
BeCl2 Beryllium chloride rBeCl 1.750 1.816 0.066
SCl2 Sulfur dichloride rSCl 2.014 2.080 0.066
SiF2 Silicon difluoride rFSi 1.590 1.655 0.065
H2S2 HSSH rSS 2.056 2.120 0.064
SO2 Sulfur dioxide rSO 1.432 1.495 0.063
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.092 0.062
SF Monosulfur monofluoride rSF 1.599 1.660 0.061
GaCl Gallium monochloride rClGa 2.202 2.261 0.059
GeCl Germanium monochloride rClGe 2.164 2.221 0.057
PO Phosphorus monoxide rPO 1.476 1.533 0.057
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
Al2 Aluminum diatomic rAlAl 2.701 2.757 0.056
ClF Chlorine monofluoride rFCl 1.628 1.683 0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.055
F2SO Thionyl Fluoride rOS 1.413 1.467 0.054
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.080 0.054
NaLi lithium sodium rLiNa 2.889 2.941 0.052
PBr3 Phosphorus tribromide rPBr 2.220 2.271 0.050
37 molecules.