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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 SVWN/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.188 4.760
C12H8 biphenylene rCC 1.370 2.876 1.506
C12H8 biphenylene rCC 1.372 2.438 1.066
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
Na2 Sodium diatomic rNaNa 3.079 2.899 -0.180
C12H8 biphenylene rCC 1.524 1.417 -0.107
GaCl3 Gallium trichloride rClGa 2.180 2.089 -0.091
K2 Potassium dimer rKK 3.905 3.824 -0.081
CO Carbon monoxide rCO 1.128 1.208 0.080
As4 Arsenic tetramer rAsAs 2.435 2.358 -0.077
CaH Calcium monohydride rHCa 2.003 2.079 0.077
Be2 Beryllium diatomic rBeBe 2.460 2.388 -0.072
B2 Boron diatomic rBB 1.590 1.526 -0.064
C12H8 biphenylene rCC 1.432 1.490 0.058
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
C4F6 perfluorobutadiene rCC 1.488 1.431 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C3H5 Allyl radical rCC 1.428 1.376 -0.052
22 molecules.