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 CISD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.201 4.773
Be2 Beryllium diatomic rBeBe 2.460 4.818 2.358
C12H8 biphenylene rCC 1.370 2.870 1.500
C12H8 biphenylene rCC 1.372 2.430 1.058
Mg2 Magnesium diatomic rMgMg 3.891 4.859 0.969
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.342 0.912
Be2 Beryllium diatomic rBeBe 2.460 2.033 -0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
C4H8O2 1,3-Dioxane rCH 1.095 1.388 0.293
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
ZnS Zinc sulfide rSZn 2.046 2.164 0.117
C12H8 biphenylene rCC 1.524 1.413 -0.111
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
K2 Potassium dimer rKK 3.905 3.999 0.093
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
BC boron monocarbide rBC 1.491 1.409 -0.082
C12H8 biphenylene rCC 1.432 1.504 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
CuCl Copper monochloride rCuCl 2.051 2.110 0.059
CO Carbon monoxide rCO 1.128 1.186 0.058
B2 Boron diatomic rBB 1.590 1.647 0.057
He2+ helium dimer cation rHeHe 1.081 1.138 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.057
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.352 -0.055
Cu2 Copper dimer rCuCu 2.220 2.273 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaLi lithium sodium rLiNa 2.889 2.940 0.051
C3H8O2 1,3-Propanediol rCH 1.140 1.089 -0.051
B3N3H6 borazine rHN 1.050 0.999 -0.051
LiCl- lithium chloride anion rLiCl 2.180 2.130 -0.050
39 molecules.