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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.235 4.807
C12H8 biphenylene rCC 1.370 2.888 1.518
C12H8 biphenylene rCC 1.372 2.446 1.074
Ne2 Neon dimer rNeNe 3.100 2.649 -0.451
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.769 0.309
CH3CH2O Ethoxy radical rCC 1.521 1.369 -0.152
Na2 Sodium diatomic rNaNa 3.079 2.964 -0.115
C12H8 biphenylene rCC 1.524 1.420 -0.104
Mg2 Magnesium diatomic rMgMg 3.891 3.788 -0.102
C12H8 biphenylene rCC 1.432 1.510 0.078
B2 Boron diatomic rBB 1.590 1.664 0.074
CO Carbon monoxide rCO 1.128 1.201 0.073
BN boron nitride rBN 1.325 1.263 -0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
SiF2 Silicon difluoride rFSi 1.590 1.646 0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.586 0.056
AlCl Aluminum monochloride rAlCl 2.130 2.185 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
HClO4 perchloric acid rOCl 1.404 1.455 0.051
Li2 Lithium diatomic rLiLi 2.673 2.723 0.050
22 molecules.