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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 CCD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.235 4.807
Be2 Beryllium diatomic rBeBe 2.460 4.689 2.229
C12H8 biphenylene rCC 1.370 2.893 1.523
Mg2 Magnesium diatomic rMgMg 3.891 5.308 1.418
C12H8 biphenylene rCC 1.372 2.449 1.077
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
Al2 Aluminum diatomic rAlAl 2.701 2.957 0.256
B2 Boron diatomic rBB 1.590 1.398 -0.192
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
K2 Potassium dimer rKK 3.905 4.069 0.164
NO3 Nitrogen trioxide rNO 1.238 1.379 0.142
CaCl calcium monochloride rClCa 2.437 2.567 0.131
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
CH3CH2O Ethoxy radical rCC 1.521 1.396 -0.125
CaH Calcium monohydride rHCa 2.003 2.118 0.115
CaH Calcium monohydride rHCa 2.003 2.118 0.115
C12H8 biphenylene rCC 1.524 1.423 -0.101
BC boron monocarbide rBC 1.491 1.391 -0.100
AlN Aluminum nitride rNAl 1.786 1.687 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.071 0.095
CuO Copper Monoxide rCuO 1.724 1.639 -0.085
CuF Copper monofluoride rCuF 1.745 1.663 -0.082
C12H8 biphenylene rCC 1.432 1.512 0.080
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
KCl Potassium Chloride rKCl 2.667 2.743 0.076
CaF Calcuium monofluoride rFCa 1.967 2.041 0.074
C2 Carbon diatomic rCC 1.243 1.314 0.072
S2Cl2 Disulfur dichloride rSS 1.931 2.002 0.071
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
CuH Copper monohydride rHCu 1.463 1.396 -0.067
CuH Copper monohydride rHCu 1.463 1.396 -0.067
KH Potassium hydride rHK 2.243 2.306 0.064
NaLi lithium sodium rLiNa 2.889 2.950 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
CO Carbon monoxide rCO 1.128 1.182 0.054
HCF Fluoromethylene rCH 1.138 1.084 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
47 molecules.