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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 mPW1PW91/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.248 4.820
C12H8 biphenylene rCC 1.370 2.888 1.518
C12H8 biphenylene rCC 1.372 2.449 1.077
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.365 0.935
Mg2 Magnesium diatomic rMgMg 3.891 3.364 -0.527
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.538 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
C4H8O2 1,3-Dioxane rCH 1.095 1.436 0.341
Al2 Aluminum diatomic rAlAl 2.701 3.014 0.313
Ne2 Neon dimer rNeNe 3.100 3.334 0.234
NO3 Nitrogen trioxide rNO 1.238 1.459 0.222
Si2 Silicon diatomic rSiSi 2.246 2.042 -0.204
CaCl calcium monochloride rClCa 2.437 2.608 0.171
CaH Calcium monohydride rHCa 2.003 2.167 0.165
CaH Calcium monohydride rHCa 2.003 2.167 0.165
K2 Potassium dimer rKK 3.905 4.066 0.160
CuF Copper monofluoride rCuF 1.745 1.596 -0.148
CuCl Copper monochloride rCuCl 2.051 1.903 -0.148
He2+ helium dimer cation rHeHe 1.081 1.225 0.144
Be2 Beryllium diatomic rBeBe 2.460 2.596 0.136
Be2 Beryllium diatomic rBeBe 2.460 2.595 0.135
ZnS Zinc sulfide rSZn 2.046 1.922 -0.124
Cu2 Copper dimer rCuCu 2.220 2.333 0.113
CO Carbon monoxide rCO 1.128 1.235 0.107
CuO Copper Monoxide rCuO 1.724 1.620 -0.104
AlN Aluminum nitride rNAl 1.786 1.689 -0.098
CuH Copper monohydride rHCu 1.463 1.367 -0.096
CuH Copper monohydride rHCu 1.463 1.367 -0.096
CH3CH2O Ethoxy radical rCC 1.521 1.426 -0.095
C12H8 biphenylene rCC 1.524 1.430 -0.094
Li2 Lithium diatomic rLiLi 2.673 2.766 0.093
C12H8 biphenylene rCC 1.432 1.524 0.092
NaLi lithium sodium rLiNa 2.889 2.979 0.090
O2 Oxygen diatomic rOO 1.208 1.294 0.086
OH- hydroxide anion rOH 0.964 1.049 0.085
NCl nitrogen monochloride rNCl 1.611 1.693 0.083
CH3OCl methyl hypochlorite rCO 1.389 1.469 0.080
C2 Carbon diatomic rCC 1.243 1.321 0.079
NO- nitric oxide anion rNO 1.258 1.335 0.077
NO- nitric oxide anion rNO 1.258 1.335 0.077
KH Potassium hydride rHK 2.243 2.316 0.074
KCl Potassium Chloride rKCl 2.667 2.738 0.071
NaBr Sodium Bromide rNaBr 2.502 2.434 -0.068
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
CH3ONO Methyl nitrite rNO 1.398 1.465 0.067
B2 Boron diatomic rBB 1.590 1.655 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
BrO Bromine monoxide rOBr 1.718 1.781 0.064
CH2O2 Dioxirane rCO 1.388 1.451 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.469 0.062
H2O3 Hydrogen trioxide rOO 1.428 1.489 0.061
ClO Monochlorine monoxide rClO 1.596 1.656 0.060
CaF Calcuium monofluoride rFCa 1.967 2.026 0.059
MgF2 Magnesium fluoride rFMg 1.770 1.711 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
BC boron monocarbide rBC 1.491 1.432 -0.059
NF nitrogen fluoride rNF 1.317 1.375 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
C3H8O2 1,3-Propanediol rCO 1.410 1.468 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
CaOH Calcium monohydroxide rOCa 1.976 2.033 0.057
CCl2 dichloromethylene rCCl 1.711 1.767 0.056
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.875 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.474 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.052
GaCl3 Gallium trichloride rClGa 2.180 2.129 -0.052
HF+ hydrogen fluoride cation rHF 1.014 1.066 0.052
75 molecules.