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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 B3PW91/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.233 4.805
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.448 1.076
Ne2 Neon dimer rNeNe 3.100 4.030 0.930
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.359 0.929
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 1.551 0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
Al2 Aluminum diatomic rAlAl 2.701 3.032 0.331
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
Mg2 Magnesium diatomic rMgMg 3.891 3.605 -0.285
Mg2 Magnesium diatomic rMgMg 3.891 3.605 -0.285
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.213
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 2.567 0.130
CaOH Calcium monohydroxide rOCa 1.976 2.099 0.123
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
CaF Calcuium monofluoride rFCa 1.967 2.080 0.113
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.685 0.087
CO Carbon monoxide rCO 1.128 1.208 0.080
KF Potassium Fluoride rKF 2.171 2.247 0.076
KCl Potassium Chloride rKCl 2.667 2.740 0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.838 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
BC boron monocarbide rBC 1.491 1.423 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
LiO lithium oxide rLiO 1.688 1.623 -0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
He2+ helium dimer cation rHeHe 1.081 1.141 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SO2F2 Sulfuryl fluoride rFS 1.530 1.587 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
KBr Potassium Bromide rKBr 2.821 2.877 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
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
HClO4 perchloric acid rOCl 1.404 1.457 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
58 molecules.