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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.243 4.815
Be2 Beryllium diatomic rBeBe 2.460 5.070 2.610
C12H8 biphenylene rCC 1.370 2.897 1.527
Mg2 Magnesium diatomic rMgMg 3.891 5.184 1.293
C12H8 biphenylene rCC 1.372 2.451 1.079
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.354 0.924
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
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 2.945 0.244
B2 Boron diatomic rBB 1.590 1.400 -0.190
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
K2 Potassium dimer rKK 3.905 4.066 0.161
NO3 Nitrogen trioxide rNO 1.238 1.379 0.142
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaOH Calcium monohydroxide rOCa 1.976 2.111 0.135
CaF Calcuium monofluoride rFCa 1.967 2.092 0.125
CH3CH2O Ethoxy radical rCC 1.521 1.398 -0.123
N2O3 Dinitrogen trioxide rNN 1.864 1.747 -0.117
CaH Calcium monohydride rHCa 2.003 2.117 0.115
CaH Calcium monohydride rHCa 2.003 2.117 0.115
C12H8 biphenylene rCC 1.524 1.424 -0.100
KCl Potassium Chloride rKCl 2.667 2.762 0.096
BC boron monocarbide rBC 1.491 1.396 -0.095
AlN Aluminum nitride rNAl 1.786 1.692 -0.094
KF Potassium Fluoride rKF 2.171 2.262 0.091
KBr Potassium Bromide rKBr 2.821 2.907 0.086
Na2 Sodium diatomic rNaNa 3.079 3.160 0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
C2 Carbon diatomic rCC 1.243 1.315 0.072
Cu2 Copper dimer rCuCu 2.220 2.291 0.071
S2Cl2 Disulfur dichloride rSS 1.931 2.002 0.071
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
KH Potassium hydride rHK 2.243 2.307 0.064
NaLi lithium sodium rLiNa 2.889 2.953 0.064
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
HCF Fluoromethylene rCH 1.138 1.083 -0.055
CO Carbon monoxide rCO 1.128 1.182 0.054
GeF Germanium monofluoride rFGe 1.745 1.799 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
AlN Aluminum nitride rNAl 1.786 1.838 0.052
LiBr Lithium Bromide rLiBr 2.170 2.221 0.051
48 molecules.