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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 QCISD/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.244 4.816
CH3CH2SH ethanethiol rCH 1.092 3.735 2.643
Be2 Beryllium diatomic rBeBe 2.460 4.644 2.184
H2SO4 Sulfuric acid rOH 0.970 2.851 1.881
C3H6O Oxetane rCH 1.094 2.773 1.679
ClS2 Sulfur chloride rSS 1.906 3.511 1.605
C12H8 biphenylene rCC 1.370 2.897 1.527
C3H6O Oxetane rCO 1.446 2.835 1.389
Mg2 Magnesium diatomic rMgMg 3.891 2.595 -1.296
Mg2 Magnesium diatomic rMgMg 3.891 2.595 -1.296
HBO Boron hydride oxide rBO 1.200 2.389 1.189
CH3CH2SH ethanethiol rSH 1.322 2.426 1.104
CH3CH2SH ethanethiol rCH 1.090 2.176 1.086
C12H8 biphenylene rCC 1.372 2.452 1.080
C3H6O Oxetane rCH 1.093 2.117 1.024
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.354 0.924
Be2 Beryllium diatomic rBeBe 2.460 1.800 -0.660
C3H6O Oxetane rCC 1.543 2.117 0.574
Ne2 Neon dimer rNeNe 3.100 2.599 -0.501
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
C4H8O2 1,3-Dioxane rCH 1.095 1.409 0.314
Al2 Aluminum diatomic rAlAl 2.701 2.962 0.261
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
K2 Potassium dimer rKK 3.905 4.096 0.191
B2 Boron diatomic rBB 1.590 1.407 -0.183
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
CaH Calcium monohydride rHCa 2.003 2.152 0.150
CaH Calcium monohydride rHCa 2.003 2.152 0.150
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
KH Potassium hydride rHK 2.243 2.347 0.104
N2O3 Dinitrogen trioxide rNN 1.864 1.761 -0.103
CuO Copper Monoxide rCuO 1.724 1.625 -0.100
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
CO Carbon monoxide rCO 1.128 1.223 0.095
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
He2+ helium dimer cation rHeHe 1.081 1.163 0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
C2 Carbon diatomic rCC 1.243 1.322 0.079
CaF Calcuium monofluoride rFCa 1.967 2.044 0.077
KCl Potassium Chloride rKCl 2.667 2.743 0.077
LiO lithium oxide rLiO 1.688 1.619 -0.069
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
AlN Aluminum nitride rNAl 1.786 1.719 -0.068
PCl5 Phosphorus pentachloride rPCl 2.214 2.148 -0.066
BN boron nitride rBN 1.325 1.259 -0.066
BN boron nitride rBN 1.325 1.259 -0.066
NaLi lithium sodium rLiNa 2.889 2.953 0.064
BrO Bromine monoxide rOBr 1.718 1.781 0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
LiH Lithium Hydride rLiH 1.595 1.653 0.059
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
HClO4 perchloric acid rOCl 1.404 1.458 0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.348 -0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
MgO magnesium oxide rMgO 1.749 1.801 0.052
OClO Chlorine dioxide rClO 1.470 1.521 0.051
NaH sodium hydride rNaH 1.887 1.938 0.051
NaH sodium hydride rNaH 1.887 1.938 0.051
ClS2 Sulfur chloride rSCl 2.071 2.020 -0.051
71 molecules.