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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 PBE1PBE/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.700 -1.191
VO Vanadium monoxide rVO 1.589 0.734 -0.855
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
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 1.554 0.463
CH3CH2SH ethanethiol rCH 1.089 1.546 0.457
CH3CH2SH ethanethiol rCH 1.092 1.546 0.454
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.543 0.451
K2 Potassium dimer rKK 3.905 3.456 -0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.103 -0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.523 0.412
HClO4 perchloric acid rOCl 1.641 2.052 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.106 -0.390
HClO4 perchloric acid rOCl 1.404 1.787 0.383
HClO4 perchloric acid rOCl 1.414 1.785 0.371
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.455 0.368
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 1.427 0.352
C4H8O2 Ethyl acetate rCO 1.203 1.548 0.345
GaF Gallium monofluoride rFGa 1.774 1.430 -0.344
GaO Gallium monoxide rOGa 1.743 1.400 -0.343
NH3NH3 Ammonia Dimer rCC 1.394 1.055 -0.339
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 1.908 0.311
ClF3 Chlorine trifluoride rFCl 1.597 1.908 0.311
GaCl Gallium monochloride rClGa 2.202 1.892 -0.310
GaH Gallium monohydride rHGa 1.663 1.357 -0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
CH3CH2SH ethanethiol rCS 1.820 1.546 -0.274
ClF3 Chlorine trifluoride rFCl 1.597 1.862 0.265
ClF3 Chlorine trifluoride rFCl 1.597 1.862 0.265
NaS Sodium sulfide rNaS 2.489 2.229 -0.260
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.282 0.252
NaH sodium hydride rNaH 1.887 1.667 -0.220
ClF3 Chlorine trifluoride rFCl 1.697 1.908 0.211
ClF3 Chlorine trifluoride rFCl 1.697 1.908 0.211
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.246 0.206
ScO Scandium monoxide rOSc 1.668 1.865 0.197
GeH germylidene rHGe 1.588 1.407 -0.181
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.061 -0.179
SO2 Sulfur dioxide rSO 1.432 1.605 0.173
F2SO Thionyl Fluoride rOS 1.413 1.581 0.168
NaF sodium fluoride rNaF 1.926 1.762 -0.164
GaCl3 Gallium trichloride rClGa 2.180 2.024 -0.156
F2SO Thionyl Fluoride rFS 1.585 1.740 0.154
NaCl Sodium Chloride rNaCl 2.361 2.209 -0.152
ClF3 Chlorine trifluoride rFCl 1.697 1.846 0.150
ClF3 Chlorine trifluoride rFCl 1.697 1.846 0.150
C5H8O Cyclopentanone rCH 1.095 1.241 0.146
SF5Cl sulfur chloropentafluoride rFS 1.576 1.717 0.141
GeF Germanium monofluoride rFGe 1.745 1.606 -0.139
LiS Lithium monosulfide rLiS 2.150 2.019 -0.131
Ne2+ Neon dimer cation rNeNe 1.765 1.638 -0.127
LiF lithium fluoride rLiF 1.564 1.439 -0.125
BrO Bromine monoxide rOBr 1.718 1.840 0.122
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
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.503 0.108
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
SCl sulfur monochloride rSCl 1.975 2.078 0.103
ScH Scandium monohydride rHSc 1.775 1.872 0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.550 0.093
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
LiCl lithium chloride rLiCl 2.021 1.935 -0.086
MgF2 Magnesium fluoride rFMg 1.770 1.684 -0.086
C2 Carbon diatomic rCC 1.243 1.328 0.085
SiF3 Silicon trifluoride radical rFSi 1.565 1.649 0.084
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
H2O2 Hydrogen peroxide rOH 0.950 1.033 0.083
N2O Nitrous oxide rNN 1.128 1.211 0.083
CHONH2 formamide rCN 1.350 1.432 0.082
NH2CONH2 Urea rCN 1.378 1.459 0.081
N2O Nitrous oxide rNO 1.184 1.264 0.080
ScF Scandium monofluoride rFSc 1.788 1.867 0.079
NH2CONH2 Urea rCN 1.378 1.456 0.079
NS Mononitrogen monosulfide rNS 1.497 1.575 0.077
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
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
AsN Arsenic mononitride rNAs 1.618 1.545 -0.074
OH Hydroxyl radical rOH 0.970 1.043 0.073
HO2 Hydroperoxy radical rOH 0.971 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
HCNO fulminic acid rNO 1.199 1.269 0.070
HF Hydrogen fluoride rHF 0.917 0.987 0.070
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 0.068
SiP Silicon monophosphide rSiP 2.078 2.010 -0.068
HCNO fulminic acid rNO 1.199 1.266 0.067
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
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.383 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
N2H2 trans-diazine rNH 1.028 1.089 0.061
N2H2 trans-diazine rNN 1.252 1.312 0.061
AsH Arsenic monohydride rHAs 1.535 1.475 -0.060
TiCl Titanium Monochloride rClTi 2.265 2.205 -0.060
HCNO fulminic acid rHC 1.027 1.087 0.060
GeCl Germanium monochloride rClGe 2.164 2.104 -0.060
CHONH2 formamide rCN 1.350 1.410 0.060
As4 Arsenic tetramer rAsAs 2.435 2.376 -0.059
BH Boron monohydride rBH 1.232 1.174 -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
LiO lithium oxide rLiO 1.688 1.632 -0.056
SF Monosulfur monofluoride rSF 1.599 1.656 0.056
SiH2Cl2 dichlorosilane rSiCl 2.033 2.089 0.056
FCO Carbonyl fluoride rCO 1.180 1.235 0.055
CO Carbon monoxide rCO 1.128 1.182 0.054
C3H3NO Oxazole rCN 1.395 1.342 -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
146 molecules.