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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.209 4.781
C12H8 biphenylene rCC 1.370 2.875 1.505
C12H8 biphenylene rCC 1.372 2.434 1.062
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 2.748 0.288
Ne2 Neon dimer rNeNe 3.100 2.877 -0.223
CH3CH2O Ethoxy radical rCC 1.521 1.369 -0.152
Na2 Sodium diatomic rNaNa 3.079 2.951 -0.128
C12H8 biphenylene rCC 1.524 1.414 -0.110
Mg2 Magnesium diatomic rMgMg 3.891 3.796 -0.094
B2 Boron diatomic rBB 1.590 1.514 -0.076
C12H8 biphenylene rCC 1.432 1.506 0.074
BN boron nitride rBN 1.325 1.258 -0.067
CO Carbon monoxide rCO 1.128 1.195 0.066
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
18 molecules.