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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 M06-2X/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.737 -1.153
VO Vanadium monoxide rVO 1.589 0.735 -0.855
NaK Sodium Potassium rNaK 3.589 2.809 -0.780
Na2 Sodium diatomic rNaNa 3.079 2.358 -0.721
CH3CH2SH ethanethiol rCH 1.095 1.815 0.720
C3H6O 2-Propen-1-ol rOH 0.960 1.530 0.570
GaAs Gallium arsenide rGaAs 2.530 1.992 -0.538
K2 Potassium dimer rKK 3.905 3.410 -0.495
GaAs Gallium arsenide rGaAs 2.530 2.051 -0.479
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.554 0.463
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
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.526 0.415
HClO4 perchloric acid rOCl 1.404 1.818 0.414
HClO4 perchloric acid rOCl 1.414 1.819 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.452 0.365
NH3NH3 Ammonia Dimer rCC 1.394 1.029 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
C3H3NO Oxazole rCH 1.075 1.427 0.352
GaH Gallium monohydride rHGa 1.663 1.313 -0.350
GaF Gallium monofluoride rFGa 1.774 1.427 -0.348
C4H8O2 Ethyl acetate rCO 1.203 1.548 0.345
NH3NH3 Ammonia Dimer rCC 1.394 1.052 -0.342
NH3NH3 Ammonia Dimer rCC 1.389 1.053 -0.336
GaCl Gallium monochloride rClGa 2.202 1.868 -0.334
Be2 Beryllium diatomic rBeBe 2.460 2.131 -0.329
GaO Gallium monoxide rOGa 1.743 1.422 -0.321
HClO4 perchloric acid rOCl 1.641 1.943 0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
ClF3 Chlorine trifluoride rFCl 1.597 1.895 0.298
ClF3 Chlorine trifluoride rFCl 1.597 1.895 0.298
CH3CH2SH ethanethiol rCC 1.528 1.815 0.287
CH3CH2SH ethanethiol rCS 1.820 1.547 -0.273
NaS Sodium sulfide rNaS 2.489 2.223 -0.266
LiK Lithium Potassium rLiK 3.270 3.026 -0.244
ClF3 Chlorine trifluoride rFCl 1.597 1.838 0.241
ClF3 Chlorine trifluoride rFCl 1.597 1.838 0.241
NaH sodium hydride rNaH 1.887 1.658 -0.228
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.247 0.217
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.239 0.199
ClF3 Chlorine trifluoride rFCl 1.697 1.895 0.198
ClF3 Chlorine trifluoride rFCl 1.697 1.895 0.198
ScO Scandium monoxide rOSc 1.668 1.863 0.195
SO2F2 Sulfuryl fluoride rOS 1.405 1.597 0.192
GeH germylidene rHGe 1.588 1.403 -0.185
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.056 -0.184
SO2F2 Sulfuryl fluoride rFS 1.530 1.709 0.179
NaF sodium fluoride rNaF 1.926 1.757 -0.169
F2SO Thionyl Fluoride rOS 1.413 1.581 0.168
GaCl3 Gallium trichloride rClGa 2.180 2.012 -0.168
Ne2+ Neon dimer cation rNeNe 1.765 1.607 -0.158
SO2 Sulfur dioxide rSO 1.432 1.590 0.158
NaCl Sodium Chloride rNaCl 2.361 2.204 -0.157
LiF lithium fluoride rLiF 1.564 1.421 -0.143
LiS Lithium monosulfide rLiS 2.150 2.010 -0.140
C5H8O Cyclopentanone rCH 1.095 1.234 0.139
GaF3 Gallium trifluoride rFGa 1.725 1.592 -0.133
GeH3CH3 methyl germane rHGe 1.529 1.400 -0.129
GeF Germanium monofluoride rFGe 1.745 1.619 -0.126
CO Carbon monoxide rCO 1.128 1.250 0.122
F2SO Thionyl Fluoride rFS 1.585 1.707 0.121
ClF3 Chlorine trifluoride rFCl 1.697 1.817 0.121
ClF3 Chlorine trifluoride rFCl 1.697 1.817 0.121
SF5Cl sulfur chloropentafluoride rFS 1.576 1.692 0.116
B2 Boron diatomic rBB 1.590 1.476 -0.114
BrO Bromine monoxide rOBr 1.718 1.829 0.111
CH3OCl methyl hypochlorite rOCl 1.674 1.781 0.107
Cl2 Chlorine diatomic rClCl 1.988 2.091 0.103
O2+ diatomic oxygen cation rOO 1.116 1.217 0.101
SCl sulfur monochloride rSCl 1.975 2.074 0.099
SCl sulfur monochloride rSCl 1.975 2.074 0.099
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.491 0.096
CHCCH2CH3 1-Butyne rCC 1.457 1.551 0.094
C12H8 biphenylene rCC 1.432 1.525 0.093
ScH Scandium monohydride rHSc 1.775 1.867 0.092
Ar2 Argon dimer rArAr 3.758 3.850 0.092
LiCl lithium chloride rLiCl 2.021 1.929 -0.092
C12H8 biphenylene rCC 1.524 1.433 -0.091
MgF2 Magnesium fluoride rFMg 1.770 1.680 -0.090
SO Sulfur monoxide rSO 1.481 1.571 0.090
SO Sulfur monoxide rSO 1.481 1.571 0.090
AsN Arsenic mononitride rNAs 1.618 1.533 -0.085
SiP Silicon monophosphide rSiP 2.078 1.994 -0.083
SCl2 Sulfur dichloride rSCl 2.014 2.097 0.083
Ne2 Neon dimer rNeNe 3.100 3.018 -0.082
CHONH2 formamide rCN 1.350 1.432 0.082
C2 Carbon diatomic rCC 1.243 1.324 0.081
CH3OCl methyl hypochlorite rCO 1.389 1.470 0.081
N2O Nitrous oxide rNO 1.184 1.263 0.079
LiO lithium oxide rLiO 1.688 1.609 -0.079
H2O2 Hydrogen peroxide rOH 0.950 1.029 0.079
NH2CONH2 Urea rCN 1.378 1.455 0.077
LiH Lithium Hydride rLiH 1.595 1.520 -0.075
SiF3 Silicon trifluoride radical rFSi 1.565 1.639 0.074
NH2CONH2 Urea rCN 1.378 1.452 0.074
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.839 0.074
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
CF3COOH trifluoroacetic acid rCC 1.546 1.620 0.074
CO+ carbon monoxide cation rCO 1.115 1.189 0.073
SiH2 silicon dihydride rSiH 1.514 1.441 -0.073
HCNO fulminic acid rNO 1.199 1.271 0.072
HCNO fulminic acid rNO 1.199 1.271 0.072
CH3CH2O Ethoxy radical rCC 1.521 1.449 -0.072
OH Hydroxyl radical rOH 0.970 1.040 0.071
SO Sulfur monoxide rOS 1.500 1.571 0.071
SO Sulfur monoxide rOS 1.500 1.571 0.071
As4 Arsenic tetramer rAsAs 2.435 2.365 -0.070
N2O Nitrous oxide rNN 1.128 1.198 0.069
ScF Scandium monofluoride rFSc 1.788 1.857 0.069
Be2 Beryllium diatomic rBeBe 2.460 2.529 0.069
AsH Arsenic monohydride rHAs 1.535 1.466 -0.068
N2 Nitrogen diatomic rNN 1.098 1.166 0.068
H2O3 Hydrogen trioxide rOH 0.963 1.031 0.068
GeH3CH3 methyl germane rCGe 1.945 1.878 -0.067
HF Hydrogen fluoride rHF 0.917 0.983 0.066
HO2 Hydroperoxy radical rOH 0.971 1.037 0.066
NS Mononitrogen monosulfide rNS 1.497 1.563 0.066
CH2NOH formaldoxime rHO 0.956 1.021 0.065
C4H8O2 Ethyl acetate rCO 1.345 1.410 0.065
NO Nitric oxide rNO 1.154 1.218 0.065
HOBr Hypobromous acid rOH 0.961 1.025 0.064
BN boron nitride rBN 1.325 1.261 -0.064
F2 Fluorine diatomic rFF 1.412 1.349 -0.063
CaH Calcium monohydride rHCa 2.003 2.064 0.061
CH3OH Methyl alcohol rOH 0.956 1.017 0.061
CF3COOH trifluoroacetic acid rCF 1.325 1.385 0.060
C3H3NO Oxazole rCN 1.395 1.336 -0.060
CHONH2 formamide rCN 1.350 1.409 0.059
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.377 0.058
CF3COOH trifluoroacetic acid rHO 0.960 1.018 0.058
H2O Water rOH 0.958 1.016 0.058
BH Boron monohydride rBH 1.232 1.175 -0.057
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.083 0.057
N2H2 trans-diazine rNH 1.028 1.086 0.057
BeF2 Beryllium fluoride rBeF 1.400 1.344 -0.056
HCl Hydrogen chloride rHCl 1.275 1.330 0.056
O2 Oxygen diatomic rOO 1.208 1.262 0.055
HClO4 perchloric acid rHO 0.980 1.034 0.054
P2 Phosphorus diatomic rPP 1.893 1.841 -0.052
SiH2Cl2 dichlorosilane rSiCl 2.033 2.084 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.051
PO Phosphorus monoxide rPO 1.476 1.526 0.050
CO2 Carbon dioxide rCO 1.162 1.212 0.050
149 molecules.