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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 PBE1PBE/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.273 4.845
C12H8 biphenylene rCC 1.370 2.909 1.539
Mg2 Magnesium diatomic rMgMg 3.891 2.700 -1.191
C12H8 biphenylene rCC 1.372 2.465 1.093
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.543 0.451
K2 Potassium dimer rKK 3.905 3.456 -0.449
HClO4 perchloric acid rOCl 1.641 2.052 0.411
HClO4 perchloric acid rOCl 1.404 1.787 0.383
HClO4 perchloric acid rOCl 1.414 1.785 0.371
GaF Gallium monofluoride rFGa 1.774 1.430 -0.344
GaO Gallium monoxide rOGa 1.743 1.400 -0.343
Be2 Beryllium diatomic rBeBe 2.460 2.125 -0.335
GaCl Gallium monochloride rClGa 2.202 1.892 -0.310
GaH Gallium monohydride rHGa 1.663 1.357 -0.306
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.282 0.252
NaH sodium hydride rNaH 1.887 1.667 -0.220
SO2 Sulfur dioxide rSO 1.432 1.605 0.173
F2SO Thionyl Fluoride rOS 1.413 1.581 0.168
GaCl3 Gallium trichloride rClGa 2.180 2.024 -0.156
F2SO Thionyl Fluoride rFS 1.585 1.740 0.154
SF5Cl sulfur chloropentafluoride rFS 1.576 1.717 0.141
GeF Germanium monofluoride rFGe 1.745 1.606 -0.139
Ne2+ Neon dimer cation rNeNe 1.765 1.638 -0.127
GaF3 Gallium trifluoride rFGa 1.725 1.603 -0.122
O2+ diatomic oxygen cation rOO 1.116 1.233 0.116
B2 Boron diatomic rBB 1.590 1.479 -0.111
Cl2 Chlorine diatomic rClCl 1.988 2.098 0.110
SO Sulfur monoxide rSO 1.481 1.586 0.105
SO Sulfur monoxide rSO 1.481 1.586 0.105
SCl sulfur monochloride rSCl 1.975 2.078 0.103
C12H8 biphenylene rCC 1.432 1.523 0.091
SCl2 Sulfur dichloride rSCl 2.014 2.105 0.091
C12H8 biphenylene rCC 1.524 1.435 -0.089
SO Sulfur monoxide rOS 1.500 1.586 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
MgF2 Magnesium fluoride rFMg 1.770 1.684 -0.086
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
NH2CONH2 Urea rCN 1.378 1.459 0.081
NH2CONH2 Urea rCN 1.378 1.456 0.079
CF3COOH trifluoroacetic acid rCC 1.546 1.623 0.077
N2 Nitrogen diatomic rNN 1.098 1.174 0.076
NO Nitric oxide rNO 1.154 1.229 0.075
CaH Calcium monohydride rHCa 2.003 2.078 0.075
AsN Arsenic mononitride rNAs 1.618 1.545 -0.074
OH Hydroxyl radical rOH 0.970 1.043 0.073
Be2 Beryllium diatomic rBeBe 2.460 2.388 -0.072
H2O3 Hydrogen trioxide rOH 0.963 1.035 0.072
C4H8O2 Ethyl acetate rCO 1.345 1.417 0.072
HF Hydrogen fluoride rHF 0.917 0.987 0.070
HOBr Hypobromous acid rOH 0.961 1.030 0.069
O2 Oxygen diatomic rOO 1.208 1.276 0.068
PO Phosphorus monoxide rPO 1.476 1.542 0.066
CH2 Methylene rCH 1.085 1.150 0.065
CH2 Methylene rCH 1.085 1.150 0.065
LiH Lithium Hydride rLiH 1.595 1.530 -0.065
CF3COOH trifluoroacetic acid rCF 1.325 1.390 0.065
CH3OH Methyl alcohol rOH 0.956 1.021 0.065
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.091 0.065
SiH2 silicon dihydride rSiH 1.514 1.450 -0.064
C2H2O4 Oxalic Acid rCO 1.205 1.268 0.063
O2 Oxygen diatomic rOO 1.208 1.270 0.063
CF3COOH trifluoroacetic acid rHO 0.960 1.023 0.063
HCl Hydrogen chloride rHCl 1.275 1.336 0.061
H2O Water rOH 0.958 1.019 0.061
AsH Arsenic monohydride rHAs 1.535 1.475 -0.060
GeCl Germanium monochloride rClGe 2.164 2.104 -0.060
As4 Arsenic tetramer rAsAs 2.435 2.376 -0.059
CO2 Carbon dioxide rCO 1.162 1.220 0.058
HClO4 perchloric acid rHO 0.980 1.038 0.058
BN boron nitride rBN 1.325 1.267 -0.058
CO Carbon monoxide rCO 1.128 1.182 0.054
CF3COOH trifluoroacetic acid rCO 1.353 1.405 0.052
F2 Fluorine diatomic rFF 1.412 1.361 -0.051
CF3COOH trifluoroacetic acid rCO 1.192 1.243 0.051
HOBr Hypobromous acid rBrO 1.834 1.884 0.050
BeF2 Beryllium fluoride rBeF 1.400 1.350 -0.050
77 molecules.