return to home page

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 mPW1PW91/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.219 4.791
C12H8 biphenylene rCC 1.370 2.884 1.514
C12H8 biphenylene rCC 1.372 2.443 1.071
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
Ne2 Neon dimer rNeNe 3.100 2.578 -0.522
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
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 1.523 0.410
Al2 Aluminum diatomic rAlAl 2.701 3.027 0.326
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
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 2.484 -0.217
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
K2 Potassium dimer rKK 3.905 4.026 0.121
CaCl calcium monochloride rClCa 2.437 2.555 0.118
CaH Calcium monohydride rHCa 2.003 2.113 0.110
CaH Calcium monohydride rHCa 2.003 2.113 0.110
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
C12H8 biphenylene rCC 1.524 1.419 -0.105
CuO Copper Monoxide rCuO 1.724 1.633 -0.091
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
CaOH Calcium monohydroxide rOCa 1.976 2.061 0.085
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
LiO lithium oxide rLiO 1.688 1.605 -0.084
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
CO Carbon monoxide rCO 1.128 1.207 0.079
BC boron monocarbide rBC 1.491 1.419 -0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.796 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.308 0.066
Be2 Beryllium diatomic rBeBe 2.460 2.525 0.065
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
PCl5 Phosphorus pentachloride rPCl 2.214 2.150 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CaF Calcuium monofluoride rFCa 1.967 2.029 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
ClFO3 Perchloryl fluoride rFCl 1.598 1.653 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
KCl Potassium Chloride rKCl 2.667 2.719 0.052
He2+ helium dimer cation rHeHe 1.081 1.131 0.050
54 molecules.