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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 PBE1PBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.243 4.815
C12H8 biphenylene rCC 1.370 2.891 1.521
C12H8 biphenylene rCC 1.372 2.451 1.079
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
HClO4 perchloric acid rOCl 1.404 1.680 0.276
HClO4 perchloric acid rOCl 1.641 1.917 0.276
HClO4 perchloric acid rOCl 1.414 1.671 0.257
Mg2 Magnesium diatomic rMgMg 3.891 3.640 -0.250
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.261 0.231
Cl2 Chlorine diatomic rClCl 1.988 2.176 0.188
SCl sulfur monochloride rSCl 1.975 2.162 0.187
SCl2 Sulfur dichloride rSCl 2.014 2.197 0.183
F2SO Thionyl Fluoride rFS 1.585 1.754 0.169
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
CaH Calcium monohydride rHCa 2.003 2.169 0.167
SF5Cl sulfur chloropentafluoride rFS 1.576 1.732 0.156
F2SO Thionyl Fluoride rOS 1.413 1.567 0.154
AlCl Aluminum monochloride rAlCl 2.130 2.275 0.145
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.156 0.130
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
PBr3 Phosphorus tribromide rPBr 2.220 2.341 0.121
GeCl Germanium monochloride rClGe 2.164 2.275 0.112
PO Phosphorus monoxide rPO 1.476 1.587 0.111
As4 Arsenic tetramer rAsAs 2.435 2.545 0.110
C12H8 biphenylene rCC 1.524 1.427 -0.097
K2 Potassium dimer rKK 3.905 3.999 0.094
HOBr Hypobromous acid rBrO 1.834 1.923 0.089
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
GaCl Gallium monochloride rClGa 2.202 2.289 0.087
Be2 Beryllium diatomic rBeBe 2.460 2.541 0.081
C12H8 biphenylene rCC 1.432 1.511 0.079
P2 Phosphorus diatomic rPP 1.893 1.970 0.076
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
B2 Boron diatomic rBB 1.590 1.657 0.067
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
BF Boron monofluoride rBF 1.267 1.324 0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
AsF Arsenic monofluoride rFAs 1.736 1.789 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
43 molecules.