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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.754 0.294
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
Ne2 Neon dimer rNeNe 3.100 2.979 -0.121
Na2 Sodium diatomic rNaNa 3.079 2.960 -0.119
Mg2 Magnesium diatomic rMgMg 3.891 3.787 -0.103
B2 Boron diatomic rBB 1.590 1.664 0.074
CO Carbon monoxide rCO 1.128 1.200 0.071
AlCl Aluminum monochloride rAlCl 2.130 2.194 0.064
BN boron nitride rBN 1.325 1.262 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
HClO4 perchloric acid rOCl 1.404 1.461 0.057
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
GaCl Gallium monochloride rClGa 2.202 2.256 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
SiF2 Silicon difluoride rFSi 1.590 1.642 0.052
17 molecules.