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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 MP4=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
Mg2 Magnesium diatomic rMgMg 3.891 4.243 0.353
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
Na2 Sodium diatomic rNaNa 3.079 3.186 0.107
BeO beryllium oxide rBeO 1.331 1.426 0.095
AsN Arsenic mononitride rNAs 1.618 1.711 0.093
F2SO Thionyl Fluoride rFS 1.585 1.677 0.092
SO2 Sulfur dioxide rSO 1.432 1.520 0.088
PO Phosphorus monoxide rPO 1.476 1.559 0.083
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.077
B2 Boron diatomic rBB 1.590 1.665 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.059 0.071
SCl sulfur monochloride rSCl 1.975 2.043 0.067
BeCl2 Beryllium chloride rBeCl 1.750 1.817 0.067
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.094 0.064
F2SO Thionyl Fluoride rOS 1.413 1.476 0.063
GaCl Gallium monochloride rClGa 2.202 2.260 0.059
P2 Phosphorus diatomic rPP 1.893 1.951 0.058
C3 carbon trimer rCC 1.277 1.334 0.057
C3 carbon trimer rCC 1.277 1.334 0.057
SF5Cl sulfur chloropentafluoride rFS 1.576 1.629 0.053
PBr3 Phosphorus tribromide rPBr 2.220 2.271 0.051
Li2 Lithium diatomic rLiLi 2.673 2.724 0.051
26 molecules.