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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 M06-2X/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
Be2 Beryllium diatomic rBeBe 2.460 2.743 0.283
CH3CH2O Ethoxy radical rCC 1.521 1.370 -0.151
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
Mg2 Magnesium diatomic rMgMg 3.891 3.797 -0.093
Ne2 Neon dimer rNeNe 3.100 3.017 -0.083
CuH Copper monohydride rHCu 1.463 1.541 0.078
B2 Boron diatomic rBB 1.590 1.513 -0.077
BN boron nitride rBN 1.325 1.257 -0.068
CO Carbon monoxide rCO 1.128 1.193 0.065
B2 Boron diatomic rBB 1.590 1.648 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
C3H5 Allyl radical rCC 1.428 1.378 -0.050
14 molecules.