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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 B3LYPultrafine/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.254 4.826
C12H8 biphenylene rCC 1.370 2.896 1.526
C12H8 biphenylene rCC 1.372 2.454 1.082
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
C12H8 biphenylene rCC 1.524 1.427 -0.097
C12H8 biphenylene rCC 1.432 1.512 0.080
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.109 0.079
F2SO Thionyl Fluoride rFS 1.585 1.657 0.072
Ne2+ Neon dimer cation rNeNe 1.765 1.836 0.071
AlCl Aluminum monochloride rAlCl 2.130 2.197 0.067
B2 Boron diatomic rBB 1.590 1.653 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.048 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.809 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
GaCl Gallium monochloride rClGa 2.202 2.258 0.057
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.082 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
BN boron nitride rBN 1.325 1.272 -0.053
SF5Cl sulfur chloropentafluoride rFS 1.576 1.628 0.052
22 molecules.