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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 CCSD=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.277 4.849
Be2 Beryllium diatomic rBeBe 2.460 4.922 2.462
C12H8 biphenylene rCC 1.370 2.912 1.542
Mg2 Magnesium diatomic rMgMg 3.891 5.289 1.399
C12H8 biphenylene rCC 1.372 2.465 1.093
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
Na2 Sodium diatomic rNaNa 3.079 3.211 0.132
C12H8 biphenylene rCC 1.524 1.434 -0.090
C12H8 biphenylene rCC 1.432 1.521 0.089
B2 Boron diatomic rBB 1.590 1.662 0.072
BeCl2 Beryllium chloride rBeCl 1.750 1.810 0.060
SCl sulfur monochloride rSCl 1.975 2.032 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
F2SO Thionyl Fluoride rFS 1.585 1.638 0.053
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
16 molecules.