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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 CCD/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.226 4.798
Be2 Beryllium diatomic rBeBe 2.460 4.844 2.384
Mg2 Magnesium diatomic rMgMg 3.891 5.793 1.902
H2SO4 Sulfuric acid rOH 0.970 2.807 1.837
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.443 1.071
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.040 -0.420
K2 Potassium dimer rKK 3.905 4.164 0.258
CaH Calcium monohydride rHCa 2.003 2.167 0.164
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
C12H8 biphenylene rCC 1.524 1.421 -0.103
NaK Sodium Potassium rNaK 3.589 3.689 0.100
C12H8 biphenylene rCC 1.432 1.512 0.080
B2 Boron diatomic rBB 1.590 1.521 -0.069
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SCl sulfur monochloride rSCl 1.975 2.027 0.051
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
19 molecules.