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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 CID/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.200 4.772
Be2 Beryllium diatomic rBeBe 2.460 4.763 2.303
C12H8 biphenylene rCC 1.370 2.870 1.500
C12H8 biphenylene rCC 1.372 2.430 1.058
Mg2 Magnesium diatomic rMgMg 3.891 4.810 0.920
Mg2 Magnesium diatomic rMgMg 3.891 4.810 0.920
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.341 0.911
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Al2 Aluminum diatomic rAlAl 2.701 2.265 -0.436
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
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 2.986 0.285
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
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 1.679 -0.108
LiO lithium oxide rLiO 1.688 1.587 -0.101
Si2 Silicon diatomic rSiSi 2.246 2.151 -0.095
BC boron monocarbide rBC 1.491 1.396 -0.095
K2 Potassium dimer rKK 3.905 3.999 0.093
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
C12H8 biphenylene rCC 1.432 1.504 0.072
C2 Carbon diatomic rCC 1.243 1.310 0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
PS phosphorus sulfide rPS 1.900 1.838 -0.062
CuCl Copper monochloride rCuCl 2.051 2.112 0.061
H2O2 Hydrogen peroxide rOO 1.475 1.415 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.057
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.351 -0.056
B2 Boron diatomic rBB 1.590 1.646 0.056
O3 Ozone rOO 1.278 1.224 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
CH2O2 Dioxirane rOO 1.516 1.462 -0.054
HCF Fluoromethylene rCH 1.138 1.085 -0.053
C3H8O2 1,3-Propanediol rCH 1.140 1.089 -0.051
LiCl- lithium chloride anion rLiCl 2.180 2.129 -0.051
B3N3H6 borazine rHN 1.050 0.999 -0.051
46 molecules.