return to home page

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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.283 4.855
Be2 Beryllium diatomic rBeBe 2.460 4.968 2.508
C12H8 biphenylene rCC 1.370 2.915 1.545
Mg2 Magnesium diatomic rMgMg 3.891 5.403 1.513
C12H8 biphenylene rCC 1.372 2.467 1.095
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
Be2 Beryllium diatomic rBeBe 2.460 2.047 -0.413
Ne2 Neon dimer rNeNe 3.100 2.754 -0.346
CH3CH2O Ethoxy radical rCC 1.521 1.385 -0.136
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
C12H8 biphenylene rCC 1.432 1.523 0.091
CO Carbon monoxide rCO 1.128 1.218 0.090
C12H8 biphenylene rCC 1.524 1.435 -0.089
NaLi lithium sodium rLiNa 2.889 2.968 0.079
B2 Boron diatomic rBB 1.590 1.664 0.074
BrO Bromine monoxide rOBr 1.718 1.787 0.070
SO2F2 Sulfuryl fluoride rFS 1.530 1.596 0.066
SiF2 Silicon difluoride rFSi 1.590 1.653 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
AlN Aluminum nitride rNAl 1.786 1.845 0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
SCl sulfur monochloride rSCl 1.975 2.033 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
F2SO Thionyl Fluoride rFS 1.585 1.640 0.054
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.051
CaH Calcium monohydride rHCa 2.003 2.054 0.051
HClO4 perchloric acid rOCl 1.641 1.691 0.050
29 molecules.