return to home page

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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.191 4.763
C12H8 biphenylene rCC 1.370 2.873 1.503
C12H8 biphenylene rCC 1.372 2.436 1.064
Mg2 Magnesium diatomic rMgMg 3.891 3.377 -0.513
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.499 0.407
NaK Sodium Potassium rNaK 3.589 3.394 -0.195
C12H8 biphenylene rCC 1.524 1.416 -0.108
Na2 Sodium diatomic rNaNa 3.079 2.983 -0.096
GaCl3 Gallium trichloride rClGa 2.180 2.095 -0.085
Ne2+ Neon dimer cation rNeNe 1.765 1.848 0.083
K2 Potassium dimer rKK 3.905 3.822 -0.083
Be2 Beryllium diatomic rBeBe 2.460 2.382 -0.078
CO Carbon monoxide rCO 1.128 1.205 0.076
B2 Boron diatomic rBB 1.590 1.520 -0.070
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
BN boron nitride rBN 1.325 1.265 -0.060
C12H8 biphenylene rCC 1.432 1.492 0.060
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
HClO4 perchloric acid rOCl 1.641 1.699 0.058
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
C3H5 Allyl radical rCC 1.428 1.375 -0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
24 molecules.