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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 mPW1PW91/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.223 4.795
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.444 1.072
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.353 0.923
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
Al2 Aluminum diatomic rAlAl 2.701 3.020 0.319
C4H8O2 1,3-Dioxane rCH 1.095 1.399 0.304
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CH3CH2O Ethoxy radical rCC 1.521 1.366 -0.155
CaCl calcium monochloride rClCa 2.437 2.563 0.126
Ne2 Neon dimer rNeNe 3.100 3.225 0.125
K2 Potassium dimer rKK 3.905 4.026 0.121
CaOH Calcium monohydroxide rOCa 1.976 2.095 0.119
CaH Calcium monohydride rHCa 2.003 2.112 0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.110
CaF Calcuium monofluoride rFCa 1.967 2.076 0.109
C12H8 biphenylene rCC 1.524 1.419 -0.105
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
Li2 Lithium diatomic rLiLi 2.673 2.760 0.087
CO Carbon monoxide rCO 1.128 1.204 0.076
ClFO3 Perchloryl fluoride rFCl 1.598 1.670 0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
KF Potassium Fluoride rKF 2.171 2.242 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.071
BC boron monocarbide rBC 1.491 1.421 -0.070
LiO lithium oxide rLiO 1.688 1.619 -0.069
KCl Potassium Chloride rKCl 2.667 2.735 0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
N2O3 Dinitrogen trioxide rNN 1.864 1.802 -0.062
PCl5 Phosphorus pentachloride rPCl 2.214 2.152 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
BN boron nitride rBN 1.325 1.269 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
B2 Boron diatomic rBB 1.590 1.646 0.056
B2 Boron diatomic rBB 1.590 1.646 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
Ne2+ Neon dimer cation rNeNe 1.765 1.818 0.053
KBr Potassium Bromide rKBr 2.821 2.872 0.052
Be2 Beryllium diatomic rBeBe 2.460 2.511 0.051
He2+ helium dimer cation rHeHe 1.081 1.131 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
55 molecules.