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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 HSEh1PBE/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.276 4.848
C12H8 biphenylene rCC 1.370 2.910 1.540
Mg2 Magnesium diatomic rMgMg 3.891 2.702 -1.188
C12H8 biphenylene rCC 1.372 2.466 1.094
NaK Sodium Potassium rNaK 3.589 2.833 -0.756
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.697
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.544 0.452
K2 Potassium dimer rKK 3.905 3.457 -0.448
HClO4 perchloric acid rOCl 1.641 2.060 0.419
HClO4 perchloric acid rOCl 1.404 1.790 0.386
HClO4 perchloric acid rOCl 1.414 1.788 0.374
GaF Gallium monofluoride rFGa 1.774 1.430 -0.345
GaO Gallium monoxide rOGa 1.743 1.399 -0.344
Be2 Beryllium diatomic rBeBe 2.460 2.125 -0.335
GaCl Gallium monochloride rClGa 2.202 1.892 -0.309
GaH Gallium monohydride rHGa 1.663 1.354 -0.309
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.286 0.256
SO2F2 Sulfuryl fluoride rFS 1.530 1.750 0.220
NaH sodium hydride rNaH 1.887 1.667 -0.219
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
SO2 Sulfur dioxide rSO 1.432 1.607 0.174
F2SO Thionyl Fluoride rOS 1.413 1.582 0.169
F2SO Thionyl Fluoride rFS 1.585 1.742 0.156
GaCl3 Gallium trichloride rClGa 2.180 2.025 -0.155
SF5Cl sulfur chloropentafluoride rFS 1.576 1.719 0.143
GeF Germanium monofluoride rFGe 1.745 1.604 -0.141
CO Carbon monoxide rCO 1.128 1.260 0.132
Ne2+ Neon dimer cation rNeNe 1.765 1.638 -0.127
GaF3 Gallium trifluoride rFGa 1.725 1.603 -0.122
GeH3CH3 methyl germane rHGe 1.529 1.408 -0.121
O2+ diatomic oxygen cation rOO 1.116 1.233 0.117
Cl2 Chlorine diatomic rClCl 1.988 2.100 0.112
B2 Boron diatomic rBB 1.590 1.479 -0.111
SO Sulfur monoxide rSO 1.481 1.587 0.106
SO Sulfur monoxide rSO 1.481 1.587 0.106
SCl sulfur monochloride rSCl 1.975 2.080 0.104
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
SCl2 Sulfur dichloride rSCl 2.014 2.107 0.093
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.524 1.436 -0.088
SO Sulfur monoxide rOS 1.500 1.587 0.087
SO Sulfur monoxide rOS 1.500 1.587 0.087
MgF2 Magnesium fluoride rFMg 1.770 1.684 -0.086
CH3OCl methyl hypochlorite rCO 1.389 1.474 0.085
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.849 0.084
NH2CONH2 Urea rCN 1.378 1.460 0.082
NH2CONH2 Urea rCN 1.378 1.458 0.080
CF3COOH trifluoroacetic acid rCC 1.546 1.624 0.078
N2 Nitrogen diatomic rNN 1.098 1.175 0.077
NO Nitric oxide rNO 1.154 1.230 0.076
CaH Calcium monohydride rHCa 2.003 2.078 0.076
Be2 Beryllium diatomic rBeBe 2.460 2.386 -0.074
GeH3CH3 methyl germane rCGe 1.945 1.871 -0.074
AsN Arsenic mononitride rNAs 1.618 1.545 -0.074
OH Hydroxyl radical rOH 0.970 1.043 0.074
C4H8O2 Ethyl acetate rCO 1.345 1.418 0.073
H2O3 Hydrogen trioxide rOH 0.963 1.036 0.073
CH3CH2O Ethoxy radical rCC 1.521 1.449 -0.072
HF Hydrogen fluoride rHF 0.917 0.988 0.071
HOBr Hypobromous acid rOH 0.961 1.030 0.069
O2 Oxygen diatomic rOO 1.208 1.276 0.069
PO Phosphorus monoxide rPO 1.476 1.543 0.067
CH2 Methylene rCH 1.085 1.151 0.066
CH2 Methylene rCH 1.085 1.151 0.066
CF3COOH trifluoroacetic acid rCF 1.325 1.391 0.066
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.092 0.066
LiH Lithium Hydride rLiH 1.595 1.530 -0.065
CH3OH Methyl alcohol rOH 0.956 1.021 0.065
SiH2 silicon dihydride rSiH 1.514 1.450 -0.064
C2H2O4 Oxalic Acid rCO 1.205 1.269 0.064
O2 Oxygen diatomic rOO 1.208 1.271 0.063
CF3COOH trifluoroacetic acid rHO 0.960 1.023 0.063
H2O Water rOH 0.958 1.020 0.062
HCl Hydrogen chloride rHCl 1.275 1.336 0.062
AsH Arsenic monohydride rHAs 1.535 1.475 -0.060
GeCl Germanium monochloride rClGe 2.164 2.104 -0.059
As4 Arsenic tetramer rAsAs 2.435 2.376 -0.059
HClO4 perchloric acid rHO 0.980 1.038 0.058
CO2 Carbon dioxide rCO 1.162 1.220 0.058
BN boron nitride rBN 1.325 1.268 -0.057
CO Carbon monoxide rCO 1.128 1.183 0.055
CF3COOH trifluoroacetic acid rCO 1.353 1.406 0.053
HOBr Hypobromous acid rBrO 1.834 1.886 0.052
CF3COOH trifluoroacetic acid rCO 1.192 1.243 0.051
BeF2 Beryllium fluoride rBeF 1.400 1.350 -0.050
86 molecules.