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 QCISD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.242 4.814
Be2 Beryllium diatomic rBeBe 2.460 4.644 2.184
C12H8 biphenylene rCC 1.370 2.897 1.527
Mg2 Magnesium diatomic rMgMg 3.891 5.353 1.463
C12H8 biphenylene rCC 1.372 2.452 1.080
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.353 0.923
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 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
Al2 Aluminum diatomic rAlAl 2.701 2.962 0.261
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
CuH Copper monohydride rHCu 1.463 1.654 0.191
CuH Copper monohydride rHCu 1.463 1.654 0.191
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
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 1.393 -0.128
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.124 0.121
N2O3 Dinitrogen trioxide rNN 1.864 1.761 -0.103
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
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
KH Potassium hydride rHK 2.243 2.316 0.074
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
AlN Aluminum nitride rNAl 1.786 1.719 -0.068
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
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
HClO4 perchloric acid rOCl 1.404 1.458 0.054
NO3 Nitrogen trioxide rNO 1.238 1.292 0.054
HCF Fluoromethylene rCH 1.138 1.085 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
49 molecules.