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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 MP2/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.222 4.794
C12H8 biphenylene rCC 1.370 2.895 1.525
Mg2 Magnesium diatomic rMgMg 3.891 2.558 -1.332
Mg2 Magnesium diatomic rMgMg 3.891 2.558 -1.332
C12H8 biphenylene rCC 1.372 2.450 1.078
Be2 Beryllium diatomic rBeBe 2.460 1.830 -0.630
Ne2 Neon dimer rNeNe 3.100 2.531 -0.569
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Al2 Aluminum diatomic rAlAl 2.701 2.271 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
C4H8O2 1,3-Dioxane rCH 1.095 1.400 0.305
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
CH2PH H2CPH rPH 1.420 1.168 -0.252
Be2 Beryllium diatomic rBeBe 2.460 2.705 0.245
B2 Boron diatomic rBB 1.590 1.385 -0.205
Cu2 Copper dimer rCuCu 2.220 2.016 -0.204
Si2 Silicon diatomic rSiSi 2.246 2.076 -0.170
AlN Aluminum nitride rNAl 1.786 1.631 -0.155
NaK Sodium Potassium rNaK 3.589 3.444 -0.145
FO Oxygen monofluoride rFO 1.354 1.499 0.145
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
CuO Copper Monoxide rCuO 1.724 1.589 -0.136
BC boron monocarbide rBC 1.491 1.381 -0.110
Li2 Lithium diatomic rLiLi 2.673 2.780 0.107
Li2 Lithium diatomic rLiLi 2.673 2.780 0.107
CuF Copper monofluoride rCuF 1.745 1.639 -0.106
C12H8 biphenylene rCC 1.524 1.421 -0.103
CuCl Copper monochloride rCuCl 2.051 1.954 -0.098
K2 Potassium dimer rKK 3.905 4.001 0.096
CP Carbon monophosphide rCP 1.562 1.657 0.095
Na2 Sodium diatomic rNaNa 3.079 3.172 0.093
PCl5 Phosphorus pentachloride rPCl 2.214 2.124 -0.090
CaCl calcium monochloride rClCa 2.437 2.523 0.086
NaLi lithium sodium rLiNa 2.889 2.974 0.085
CaH Calcium monohydride rHCa 2.003 2.086 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
CuH Copper monohydride rHCu 1.463 1.381 -0.082
CuH Copper monohydride rHCu 1.463 1.381 -0.082
Si2 Silicon diatomic rSiSi 2.246 2.169 -0.077
C2 Carbon diatomic rCC 1.243 1.319 0.077
C12H8 biphenylene rCC 1.432 1.505 0.073
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
LiO lithium oxide rLiO 1.688 1.621 -0.067
ClNO2 Nitryl chloride rNCl 1.840 1.907 0.067
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
AsN Arsenic mononitride rNAs 1.618 1.669 0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
54 molecules.