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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**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.203 4.775
C12H8 biphenylene rCC 1.370 2.881 1.511
C12H8 biphenylene rCC 1.372 2.442 1.070
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
CaH Calcium monohydride rHCa 2.003 2.115 0.113
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
C12H8 biphenylene rCC 1.524 1.419 -0.105
CO Carbon monoxide rCO 1.128 1.215 0.086
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
K2 Potassium dimer rKK 3.905 3.830 -0.075
B2 Boron diatomic rBB 1.590 1.529 -0.061
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Be2 Beryllium diatomic rBeBe 2.460 2.400 -0.060
GaO Gallium monoxide rOGa 1.743 1.687 -0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
BN boron nitride rBN 1.325 1.273 -0.052
22 molecules.