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 M06-2X/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.223 4.795
C12H8 biphenylene rCC 1.370 2.880 1.510
C12H8 biphenylene rCC 1.372 2.439 1.067
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Ne2 Neon dimer rNeNe 3.100 2.693 -0.407
Be2 Beryllium diatomic rBeBe 2.460 2.747 0.287
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
CH3CH2O Ethoxy radical rCC 1.521 1.370 -0.151
Na2 Sodium diatomic rNaNa 3.079 2.952 -0.127
C12H8 biphenylene rCC 1.524 1.417 -0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.785 -0.105
K2 Potassium dimer rKK 3.905 3.817 -0.088
C12H8 biphenylene rCC 1.432 1.508 0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
BN boron nitride rBN 1.325 1.256 -0.069
CO Carbon monoxide rCO 1.128 1.195 0.067
B2 Boron diatomic rBB 1.590 1.651 0.061
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
19 molecules.