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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 B3PW91/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.214 4.786
C12H8 biphenylene rCC 1.370 2.879 1.509
C12H8 biphenylene rCC 1.372 2.439 1.067
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CaH Calcium monohydride rHCa 2.003 2.167 0.164
K2 Potassium dimer rKK 3.905 4.026 0.121
C12H8 biphenylene rCC 1.524 1.417 -0.107
Be2 Beryllium diatomic rBeBe 2.460 2.354 -0.106
Ne2+ Neon dimer cation rNeNe 1.765 1.871 0.106
Mg2 Magnesium diatomic rMgMg 3.891 3.802 -0.089
CO Carbon monoxide rCO 1.128 1.200 0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.096 0.066
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
HClO4 perchloric acid rOCl 1.641 1.705 0.064
BN boron nitride rBN 1.325 1.265 -0.060
SO2F2 Sulfuryl fluoride rFS 1.530 1.589 0.059
HClO4 perchloric acid rOCl 1.404 1.462 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
Na2 Sodium diatomic rNaNa 3.079 3.131 0.052
F2SO Thionyl Fluoride rFS 1.585 1.637 0.052
B2 Boron diatomic rBB 1.590 1.641 0.051
25 molecules.