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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.250 4.822
Be2 Beryllium diatomic rBeBe 2.460 5.171 2.711
C12H8 biphenylene rCC 1.370 2.900 1.530
Mg2 Magnesium diatomic rMgMg 3.891 5.249 1.358
Mg2 Magnesium diatomic rMgMg 3.891 5.249 1.358
C12H8 biphenylene rCC 1.372 2.454 1.082
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.357 0.927
Be2 Beryllium diatomic rBeBe 2.460 1.860 -0.600
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
Al2 Aluminum diatomic rAlAl 2.701 2.297 -0.404
C4H8O2 1,3-Dioxane rCH 1.095 1.411 0.316
Al2 Aluminum diatomic rAlAl 2.701 2.950 0.249
K2 Potassium dimer rKK 3.905 4.093 0.188
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
CaCl calcium monochloride rClCa 2.437 2.574 0.137
CaF Calcuium monofluoride rFCa 1.967 2.097 0.130
CH3CH2O Ethoxy radical rCC 1.521 1.394 -0.127
CaH Calcium monohydride rHCa 2.003 2.123 0.121
CaH Calcium monohydride rHCa 2.003 2.123 0.121
C12H8 biphenylene rCC 1.524 1.427 -0.097
KCl Potassium Chloride rKCl 2.667 2.763 0.096
KF Potassium Fluoride rKF 2.171 2.267 0.096
CO Carbon monoxide rCO 1.128 1.222 0.094
N2O3 Dinitrogen trioxide rNN 1.864 1.775 -0.089
Na2 Sodium diatomic rNaNa 3.079 3.166 0.087
KBr Potassium Bromide rKBr 2.821 2.907 0.086
C12H8 biphenylene rCC 1.432 1.514 0.082
C2 Carbon diatomic rCC 1.243 1.321 0.079
KH Potassium hydride rHK 2.243 2.316 0.074
Si2 Silicon diatomic rSiSi 2.246 2.174 -0.072
S2Cl2 Disulfur dichloride rSS 1.931 1.998 0.067
NaLi lithium sodium rLiNa 2.889 2.956 0.067
AlN Aluminum nitride rNAl 1.786 1.720 -0.067
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
BN boron nitride rBN 1.325 1.259 -0.066
BN boron nitride rBN 1.325 1.259 -0.066
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.061
MgO magnesium oxide rMgO 1.749 1.808 0.059
FO2 Dioxygen monofluoride rFO 1.649 1.592 -0.057
HClO4 perchloric acid rOCl 1.404 1.461 0.057
OClO Chlorine dioxide rClO 1.470 1.525 0.055
BrO Bromine monoxide rOBr 1.718 1.773 0.055
SO2F2 Sulfuryl fluoride rFS 1.530 1.584 0.054
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaF sodium fluoride rNaF 1.926 1.979 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
NO3 Nitrogen trioxide rNO 1.238 1.290 0.052
LiBr Lithium Bromide rLiBr 2.170 2.222 0.051
GaCl3 Gallium trichloride rClGa 2.180 2.129 -0.051
PF phosphorus monofluoride rPF 1.593 1.643 0.050
58 molecules.