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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 B3PW91/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.228 4.800
C12H8 biphenylene rCC 1.370 2.888 1.518
C5H10S 2H-Thiopyran, tetrahydro- rCC 1.528 2.752 1.224
C12H8 biphenylene rCC 1.372 2.447 1.075
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 2.797 0.986
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.357 0.927
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
Al2 Aluminum diatomic rAlAl 2.701 3.038 0.337
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
Mg2 Magnesium diatomic rMgMg 3.891 3.604 -0.287
Mg2 Magnesium diatomic rMgMg 3.891 3.604 -0.287
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.212
Cu2 Copper dimer rCuCu 2.220 2.020 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
CaCl calcium monochloride rClCa 2.437 2.559 0.122
K2 Potassium dimer rKK 3.905 4.023 0.118
CaH Calcium monohydride rHCa 2.003 2.116 0.113
CaH Calcium monohydride rHCa 2.003 2.116 0.113
AlN Aluminum nitride rNAl 1.786 1.679 -0.107
C12H8 biphenylene rCC 1.524 1.421 -0.103
CuO Copper Monoxide rCuO 1.724 1.630 -0.094
FO2 Dioxygen monofluoride rFO 1.649 1.559 -0.090
CaOH Calcium monohydroxide rOCa 1.976 2.065 0.089
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
Si2 Silicon diatomic rSiSi 2.246 2.161 -0.085
CO Carbon monoxide rCO 1.128 1.210 0.082
LiO lithium oxide rLiO 1.688 1.608 -0.080
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
C12H8 biphenylene rCC 1.432 1.504 0.072
BC boron monocarbide rBC 1.491 1.421 -0.070
C2 Carbon diatomic rCC 1.243 1.311 0.068
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
CaF Calcuium monofluoride rFCa 1.967 2.032 0.065
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
He2+ helium dimer cation rHeHe 1.081 1.141 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
KCl Potassium Chloride rKCl 2.667 2.724 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
PCl5 Phosphorus pentachloride rPCl 2.214 2.158 -0.056
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
B2 Boron diatomic rBB 1.590 1.644 0.054
Ne2+ Neon dimer cation rNeNe 1.765 1.818 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
Be2 Beryllium diatomic rBeBe 2.460 2.512 0.052
HClO4 perchloric acid rOCl 1.404 1.456 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
62 molecules.