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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
Mg2 Magnesium diatomic rMgMg 3.891 2.702 -1.188
VO Vanadium monoxide rVO 1.589 0.735 -0.854
NaK Sodium Potassium rNaK 3.589 2.833 -0.756
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.697
C3H6O 2-Propen-1-ol rOH 0.960 1.528 0.568
GaAs Gallium arsenide rGaAs 2.530 2.050 -0.480
GaAs Gallium arsenide rGaAs 2.530 2.060 -0.470
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.555 0.464
CH3CH2SH ethanethiol rCH 1.089 1.547 0.458
CH3CH2SH ethanethiol rCH 1.092 1.547 0.455
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.544 0.452
K2 Potassium dimer rKK 3.905 3.457 -0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.104 -0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
HClO4 perchloric acid rOCl 1.641 2.060 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.524 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.106 -0.390
HClO4 perchloric acid rOCl 1.404 1.790 0.386
HClO4 perchloric acid rOCl 1.414 1.788 0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.456 0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.030 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.034 -0.355
C3H3NO Oxazole rCH 1.075 1.428 0.353
C4H8O2 Ethyl acetate rCO 1.203 1.548 0.345
GaF Gallium monofluoride rFGa 1.774 1.430 -0.345
GaO Gallium monoxide rOGa 1.743 1.399 -0.344
NH3NH3 Ammonia Dimer rCC 1.394 1.056 -0.338
Be2 Beryllium diatomic rBeBe 2.460 2.125 -0.335
NH3NH3 Ammonia Dimer rCC 1.389 1.056 -0.333
ClF3 Chlorine trifluoride rFCl 1.597 1.910 0.313
ClF3 Chlorine trifluoride rFCl 1.597 1.910 0.313
GaCl Gallium monochloride rClGa 2.202 1.892 -0.309
GaH Gallium monohydride rHGa 1.663 1.354 -0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
CH3CH2SH ethanethiol rCS 1.820 1.547 -0.273
ClF3 Chlorine trifluoride rFCl 1.597 1.864 0.267
ClF3 Chlorine trifluoride rFCl 1.597 1.864 0.267
NaS Sodium sulfide rNaS 2.489 2.229 -0.260
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
ClF3 Chlorine trifluoride rFCl 1.697 1.910 0.213
ClF3 Chlorine trifluoride rFCl 1.697 1.910 0.213
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.247 0.207
ScO Scandium monoxide rOSc 1.668 1.865 0.197
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
GeH germylidene rHGe 1.588 1.406 -0.182
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
SO2 Sulfur dioxide rSO 1.432 1.607 0.174
F2SO Thionyl Fluoride rOS 1.413 1.582 0.169
NaF sodium fluoride rNaF 1.926 1.762 -0.164
LiK Lithium Potassium rLiK 3.270 3.111 -0.159
F2SO Thionyl Fluoride rFS 1.585 1.742 0.156
GaCl3 Gallium trichloride rClGa 2.180 2.025 -0.155
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
NaCl Sodium Chloride rNaCl 2.361 2.209 -0.152
C5H8O Cyclopentanone rCH 1.095 1.242 0.147
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
LiS Lithium monosulfide rLiS 2.150 2.020 -0.130
Ne2+ Neon dimer cation rNeNe 1.765 1.638 -0.127
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
LiF lithium fluoride rLiF 1.564 1.439 -0.125
BrO Bromine monoxide rOBr 1.718 1.841 0.124
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
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.504 0.109
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
SCl sulfur monochloride rSCl 1.975 2.080 0.104
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
ScH Scandium monohydride rHSc 1.775 1.872 0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.551 0.094
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
C2 Carbon diatomic rCC 1.243 1.328 0.086
MgF2 Magnesium fluoride rFMg 1.770 1.684 -0.086
LiCl lithium chloride rLiCl 2.021 1.936 -0.085
CH3OCl methyl hypochlorite rCO 1.389 1.474 0.085
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
SiF3 Silicon trifluoride radical rFSi 1.565 1.649 0.084
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.849 0.084
CHONH2 formamide rCN 1.350 1.433 0.083
N2O Nitrous oxide rNN 1.128 1.211 0.083
H2O2 Hydrogen peroxide rOH 0.950 1.033 0.083
NH2CONH2 Urea rCN 1.378 1.460 0.082
N2O Nitrous oxide rNO 1.184 1.265 0.080
NH2CONH2 Urea rCN 1.378 1.458 0.080
ScF Scandium monofluoride rFSc 1.788 1.866 0.079
NS Mononitrogen monosulfide rNS 1.497 1.576 0.079
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
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
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
HO2 Hydroperoxy radical rOH 0.971 1.044 0.073
H2O3 Hydrogen trioxide rOH 0.963 1.036 0.073
C4H8O2 Ethyl acetate rCO 1.345 1.418 0.073
CH3CH2O Ethoxy radical rCC 1.521 1.449 -0.072
HCNO fulminic acid rNO 1.199 1.270 0.071
HF Hydrogen fluoride rHF 0.917 0.988 0.071
HOBr Hypobromous acid rOH 0.961 1.030 0.069
CH2NOH formaldoxime rHO 0.956 1.025 0.069
O2 Oxygen diatomic rOO 1.208 1.276 0.069
HCNO fulminic acid rNO 1.199 1.266 0.067
PO Phosphorus monoxide rPO 1.476 1.543 0.067
SiP Silicon monophosphide rSiP 2.078 2.011 -0.066
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
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.384 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
N2H2 trans-diazine rNH 1.028 1.090 0.061
N2H2 trans-diazine rNN 1.252 1.313 0.061
HCNO fulminic acid rHC 1.027 1.087 0.060
CHONH2 formamide rCN 1.350 1.410 0.060
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
BH Boron monohydride rBH 1.232 1.174 -0.059
HClO4 perchloric acid rHO 0.980 1.038 0.058
CO2 Carbon dioxide rCO 1.162 1.220 0.058
TiCl Titanium Monochloride rClTi 2.265 2.206 -0.058
SF Monosulfur monofluoride rSF 1.599 1.657 0.058
BN boron nitride rBN 1.325 1.268 -0.057
SiH2Cl2 dichlorosilane rSiCl 2.033 2.090 0.057
LiO lithium oxide rLiO 1.688 1.632 -0.056
FCO Carbonyl fluoride rCO 1.180 1.235 0.055
CO Carbon monoxide rCO 1.128 1.183 0.055
CF3COOH trifluoroacetic acid rCO 1.353 1.406 0.053
C3H3NO Oxazole rCN 1.395 1.342 -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
157 molecules.