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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 B3LYP/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.230 4.802
C5H8 1,4-Pentadiene rCH 1.110 5.586 4.476
C5H8 1,4-Pentadiene rCC 1.511 4.751 3.240
C5H8 1,4-Pentadiene rCC 1.339 3.557 2.218
C12H8 biphenylene rCC 1.370 2.885 1.515
C12H8 biphenylene rCC 1.372 2.445 1.073
Ne2 Neon dimer rNeNe 3.100 2.446 -0.654
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Al2 Aluminum diatomic rAlAl 2.701 3.051 0.350
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
AlN Aluminum nitride rNAl 1.786 1.671 -0.115
C12H8 biphenylene rCC 1.524 1.423 -0.101
CuO Copper Monoxide rCuO 1.724 1.631 -0.093
NaK Sodium Potassium rNaK 3.589 3.500 -0.089
CuF Copper monofluoride rCuF 1.745 1.657 -0.088
FO2 Dioxygen monofluoride rFO 1.649 1.562 -0.087
CaH Calcium monohydride rHCa 2.003 2.089 0.086
CaH Calcium monohydride rHCa 2.003 2.089 0.086
LiO lithium oxide rLiO 1.688 1.602 -0.086
CuCl Copper monochloride rCuCl 2.051 1.966 -0.085
Si2 Silicon diatomic rSiSi 2.246 2.162 -0.084
CaCl calcium monochloride rClCa 2.437 2.520 0.084
CO Carbon monoxide rCO 1.128 1.208 0.080
C12H8 biphenylene rCC 1.432 1.506 0.074
BC boron monocarbide rBC 1.491 1.420 -0.072
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.100 0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
He2+ helium dimer cation rHeHe 1.081 1.147 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
K2 Potassium dimer rKK 3.905 3.971 0.066
Na2 Sodium diatomic rNaNa 3.079 3.014 -0.065
ClNO2 Nitryl chloride rNCl 1.840 1.903 0.063
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
PCl5 Phosphorus pentachloride rPCl 2.214 2.157 -0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.837 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.821 0.056
Mg2 Magnesium diatomic rMgMg 3.891 3.836 -0.055
Mg2 Magnesium diatomic rMgMg 3.891 3.836 -0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.855 0.052
CHF2Cl difluorochloromethane rCCl 1.747 1.798 0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
58 molecules.