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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 SVWN/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.214 4.786
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.447 1.075
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
C12H8 biphenylene rCC 1.524 1.421 -0.103
Na2 Sodium diatomic rNaNa 3.079 2.978 -0.101
CO Carbon monoxide rCO 1.128 1.213 0.085
SO2F2 Sulfuryl fluoride rFS 1.530 1.605 0.075
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.070
HClO4 perchloric acid rOCl 1.404 1.473 0.069
HClO4 perchloric acid rOCl 1.641 1.706 0.065
Ne2+ Neon dimer cation rNeNe 1.765 1.830 0.065
C12H8 biphenylene rCC 1.432 1.496 0.064
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.647 0.061
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
B2 Boron diatomic rBB 1.590 1.538 -0.052
BN boron nitride rBN 1.325 1.275 -0.050
25 molecules.