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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 mPW1PW91/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.736 -0.853
Mg2 Magnesium diatomic rMgMg 3.891 3.137 -0.754
Mg2 Magnesium diatomic rMgMg 3.891 3.137 -0.754
NaK Sodium Potassium rNaK 3.589 2.838 -0.751
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
C3H6O 2-Propen-1-ol rOH 0.960 1.529 0.569
Be2 Beryllium diatomic rBeBe 2.460 1.942 -0.518
GaAs Gallium arsenide rGaAs 2.530 2.052 -0.478
GaAs Gallium arsenide rGaAs 2.530 2.062 -0.468
C4H6O2 2,3-Butanedione rCH 1.114 1.582 0.468
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.556 0.465
CH3CH2SH ethanethiol rCH 1.089 1.548 0.459
CH3CH2SH ethanethiol rCH 1.092 1.548 0.456
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.545 0.453
K2 Potassium dimer rKK 3.905 3.458 -0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.103 -0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
NaLi lithium sodium rLiNa 2.889 2.471 -0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.525 0.414
HClO4 perchloric acid rOCl 1.641 2.055 0.414
CuCl Copper monochloride rCuCl 2.051 1.661 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.106 -0.390
HClO4 perchloric acid rOCl 1.404 1.793 0.389
HClO4 perchloric acid rOCl 1.414 1.791 0.377
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.456 0.369
Al2 Aluminum diatomic rAlAl 2.701 2.335 -0.366
Al2 Aluminum diatomic rAlAl 2.701 2.335 -0.366
C4H8O2 1,3-Dioxane rCH 1.095 1.460 0.365
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 1.550 0.347
GaF Gallium monofluoride rFGa 1.774 1.432 -0.343
GaO Gallium monoxide rOGa 1.743 1.401 -0.342
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
OClO Chlorine dioxide rClO 1.470 1.785 0.315
ClF3 Chlorine trifluoride rFCl 1.597 1.911 0.314
ClF3 Chlorine trifluoride rFCl 1.597 1.911 0.314
GaH Gallium monohydride rHGa 1.663 1.354 -0.309
GaCl Gallium monochloride rClGa 2.202 1.896 -0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.529 0.304
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
CH3CH2SH ethanethiol rCS 1.820 1.548 -0.272
ClF3 Chlorine trifluoride rFCl 1.597 1.865 0.268
ClF3 Chlorine trifluoride rFCl 1.597 1.865 0.268
NaS Sodium sulfide rNaS 2.489 2.231 -0.258
NO3 Nitrogen trioxide rNO 1.238 1.495 0.257
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.286 0.256
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.545 -0.251
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.546 -0.250
CaF Calcium monofluoride rFCa 1.967 2.196 0.229
SO2F2 Sulfuryl fluoride rFS 1.530 1.750 0.220
NaH sodium hydride rNaH 1.887 1.668 -0.218
ClF3 Chlorine trifluoride rFCl 1.697 1.911 0.214
ClF3 Chlorine trifluoride rFCl 1.697 1.911 0.214
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.247 0.207
CuF Copper monofluoride rCuF 1.745 1.538 -0.207
ScO Scandium monoxide rOSc 1.668 1.865 0.197
SO2F2 Sulfuryl fluoride rOS 1.405 1.602 0.197
NaBr Sodium Bromide rNaBr 2.502 2.311 -0.191
SF4 Sulfur tetrafluoride rSF 1.545 1.734 0.189
B2 Boron diatomic rBB 1.590 1.403 -0.187
B2 Boron diatomic rBB 1.590 1.403 -0.187
GeH germylidene rHGe 1.588 1.407 -0.181
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
AlN Aluminum nitride rNAl 1.786 1.609 -0.177
Cl2+ chlorine diatomic cation rClCl 1.892 2.068 0.177
NCl nitrogen monochloride rNCl 1.611 1.786 0.176
F2SO Thionyl Fluoride rOS 1.413 1.582 0.169
He2+ helium dimer cation rHeHe 1.081 1.249 0.168
SOCl2 thionyl chloride rSCl 2.076 2.242 0.166
NaF sodium fluoride rNaF 1.926 1.763 -0.163
LiK Lithium Potassium rLiK 3.270 3.114 -0.156
F2SO Thionyl Fluoride rFS 1.585 1.741 0.156
ClO Monochlorine monoxide rClO 1.596 1.751 0.155
ZnS Zinc sulfide rSZn 2.046 1.892 -0.155
GaCl3 Gallium trichloride rClGa 2.180 2.026 -0.154
NCl nitrogen monochloride rNCl 1.611 1.765 0.154
CHF2Cl difluorochloromethane rCCl 1.747 1.900 0.153
LiCl- lithium chloride anion rLiCl 2.180 2.028 -0.152
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
Si2 Silicon diatomic rSiSi 2.246 2.097 -0.149
NaCl Sodium Chloride rNaCl 2.361 2.212 -0.149
C5H8O Cyclopentanone rCH 1.095 1.242 0.147
SF5Cl sulfur chloropentafluoride rFS 1.576 1.719 0.143
MgS magnesium sulfide rMgS 2.143 1.999 -0.143
CaCl calcium monochloride rClCa 2.437 2.579 0.142
Al2 Aluminum diatomic rAlAl 2.701 2.564 -0.137
GeF Germanium monofluoride rFGe 1.745 1.609 -0.137
OH- hydroxide anion rOH 0.964 1.100 0.136
CO Carbon monoxide rCO 1.128 1.260 0.132
LiS Lithium monosulfide rLiS 2.150 2.021 -0.129
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
Ne2+ Neon dimer cation rNeNe 1.765 1.641 -0.124
C2F6 hexafluoroethane rCC 1.560 1.684 0.124
BrO Bromine monoxide rOBr 1.718 1.841 0.124
LiF lithium fluoride rLiF 1.564 1.440 -0.123
NO+ nitric oxide cation rNO 1.066 1.187 0.121
GaF3 Gallium trifluoride rFGa 1.725 1.604 -0.121
GeH3CH3 methyl germane rHGe 1.529 1.409 -0.120
BrNO Nitrosyl bromide rNBr 2.140 2.021 -0.119
LiBr Lithium Bromide rLiBr 2.170 2.052 -0.118
O2+ diatomic oxygen cation rOO 1.116 1.234 0.118
O2+ diatomic oxygen cation rOO 1.116 1.234 0.118
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
SOCl2 thionyl chloride rSO 1.443 1.560 0.117
MgH+ magnesium monohydride cation rHMg 1.652 1.536 -0.116
SO+ sulfur monoxide cation rOS 1.424 1.538 0.114
Cl2 Chlorine diatomic rClCl 1.988 2.101 0.113
C3F8 perfluoropropane rCC 1.546 1.658 0.112
B2 Boron diatomic rBB 1.590 1.479 -0.111
B2 Boron diatomic rBB 1.590 1.479 -0.111
SO Sulfur monoxide rSO 1.481 1.592 0.111
SO Sulfur monoxide rSO 1.481 1.592 0.111
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.505 0.110
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.505 0.110
HCl+ hydrogen chloride cation rHCl 1.315 1.424 0.109
As2 Arsenic diatomic rAsAs 2.103 1.994 -0.108
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 2.081 0.106
SCl sulfur monochloride rSCl 1.975 2.081 0.105
HN3 hydrogen azide rNH 0.975 1.079 0.104
CH2FCl fluorochloromethane rCCl 1.762 1.866 0.104
BC boron monocarbide rBC 1.491 1.390 -0.101
NH+ imidogen cation rHN 1.070 1.171 0.101
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
BrNO Nitrosyl bromide rNO 1.146 1.245 0.099
ScH Scandium monohydride rHSc 1.775 1.872 0.097
N2O3 Dinitrogen trioxide rNO 1.142 1.237 0.095
CHCCH2CH3 1-Butyne rCC 1.457 1.552 0.095
SCl2 Sulfur dichloride rSCl 2.014 2.108 0.094
SCl2 Sulfur dichloride rSCl 2.014 2.108 0.094
HOCO+ Hydrocarboxyl cation rCO 1.209 1.301 0.093
C12H8 biphenylene rCC 1.432 1.525 0.093
SO Sulfur monoxide rOS 1.500 1.592 0.092
SO Sulfur monoxide rOS 1.500 1.592 0.092
MgOH magnesium hydroxide rOH 0.940 1.029 0.089
C12H8 biphenylene rCC 1.524 1.436 -0.088
SF4 Sulfur tetrafluoride rSF 1.646 1.734 0.088
PO- phosphorus monoxide anion rOP 1.540 1.628 0.088
N2O3 Dinitrogen trioxide rNO 1.202 1.289 0.087
C6H5NO2 Nitrobenzene rNO 1.223 1.310 0.087
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
C2 Carbon diatomic rCC 1.243 1.328 0.086
CaOH Calcium monohydroxide rOCa 1.976 2.062 0.086
CH3OCl methyl hypochlorite rCO 1.389 1.475 0.086
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.850 0.085
MgF2 Magnesium fluoride rFMg 1.770 1.685 -0.085
CHONH2 formamide rCN 1.350 1.434 0.084
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
CO+ carbon monoxide cation rCO 1.115 1.199 0.084
LiCl lithium chloride rLiCl 2.021 1.937 -0.084
SiF3 Silicon trifluoride radical rFSi 1.565 1.649 0.084
OH+ hydoxyl cation rHO 1.029 1.113 0.084
N2O Nitrous oxide rNN 1.128 1.212 0.084
PF+ phosphorus monofluoride cation rFP 1.500 1.584 0.083
H2O2 Hydrogen peroxide rOH 0.950 1.033 0.083
OH+ hydoxyl cation rHO 1.029 1.112 0.083
NH2CONH2 Urea rCN 1.378 1.461 0.083
MgH magnesium monohydride rMgH 1.730 1.647 -0.082
CH2Cl chloromethyl radical rCCl 1.691 1.773 0.082
N2O Nitrous oxide rNO 1.184 1.266 0.082
ArH+ Argon hydride cation rHAr 1.292 1.373 0.081
NH2CONH2 Urea rCN 1.378 1.458 0.080
CF3COOH trifluoroacetic acid rCC 1.546 1.626 0.080
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.036 0.080
N3 azide radical rNN 1.181 1.261 0.080
AlS Aluminum sulfide rAlS 2.029 1.949 -0.080
ScF Scandium monofluoride rFSc 1.788 1.867 0.079
BeS beryllium sulfide rBeS 1.742 1.663 -0.079
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
CF3Br Bromotrifluoromethane rCBr 1.923 2.002 0.079
NS+ nitrogen sulfide cation rNS 1.440 1.518 0.078
N2 Nitrogen diatomic rNN 1.098 1.175 0.077
HN3 hydrogen azide rNN 1.133 1.210 0.077
NO Nitric oxide rNO 1.154 1.230 0.076
SeO Selenium monoxide rSeO 1.639 1.716 0.076
CH2NN diazomethane rNN 1.139 1.215 0.076
HCCCl Chloroacetylene rCCl 1.637 1.713 0.076
CCl carbon monochloride rCCl 1.649 1.725 0.076
CCl carbon monochloride rCCl 1.649 1.725 0.076
PCl phosphorus chloride rPCl 2.018 2.092 0.075
NH Imidogen rHN 1.034 1.108 0.074
CH2Cl chloromethyl radical rCCl 1.691 1.765 0.074
NH Imidogen rHN 1.034 1.108 0.074
BrF3 Bromine trifluoride rFBr 1.721 1.795 0.074
OH Hydroxyl radical rOH 0.970 1.043 0.074
OH Hydroxyl radical rOH 0.970 1.043 0.074
C3H8O2 Methane, dimethoxy- rCO 1.382 1.456 0.074
AsN Arsenic mononitride rNAs 1.618 1.545 -0.074
CaH Calcium monohydride rHCa 2.003 2.076 0.073
CaH Calcium monohydride rHCa 2.003 2.076 0.073
C4H8O2 Ethyl acetate rCO 1.345 1.418 0.073
HCNO fulminic acid rNO 1.199 1.272 0.073
H2O3 Hydrogen trioxide rOH 0.963 1.035 0.072
GeH3CH3 methyl germane rCGe 1.945 1.873 -0.072
S2+ sulfur dimer cation rSS 1.825 1.897 0.072
NH Imidogen rNH 1.036 1.108 0.072
HO2 Hydroperoxy radical rOH 0.971 1.043 0.072
NH Imidogen rNH 1.036 1.108 0.072
SeO Selenium monoxide rSeO 1.639 1.711 0.072
CH3CH2O Ethoxy radical rCC 1.521 1.450 -0.071
C2F6 hexafluoroethane rCF 1.320 1.391 0.071
HF Hydrogen fluoride rHF 0.917 0.987 0.071
CaOH Calcium monohydroxide rHO 0.930 1.000 0.070
DF Hydrofluoric acid-d rDF 0.917 0.987 0.070
N2O3 Dinitrogen trioxide rNO 1.217 1.287 0.070
O2 Oxygen diatomic rOO 1.208 1.277 0.070
HOBr Hypobromous acid rOH 0.961 1.030 0.069
HOBr Hypobromous acid rOH 0.961 1.030 0.069
CH2NOH formaldoxime rHO 0.956 1.025 0.069
HCNO fulminic acid rNO 1.199 1.268 0.069
HCNO fulminic acid rNO 1.199 1.268 0.069
CH2O2 Dioxirane rCO 1.388 1.456 0.069
CH3CHNOH Acetaldoxime rOH 0.956 1.024 0.068
SiP Silicon monophosphide rSiP 2.078 2.010 -0.067
SiP Silicon monophosphide rSiP 2.078 2.010 -0.067
Be2 Beryllium diatomic rBeBe 2.460 2.393 -0.067
PO Phosphorus monoxide rPO 1.476 1.542 0.067
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.092 0.066
LiH Lithium Hydride rLiH 1.595 1.529 -0.066
LiH Lithium Hydride rLiH 1.595 1.529 -0.066
CF3COOH trifluoroacetic acid rCF 1.325 1.391 0.066
PO Phosphorus monoxide rPO 1.476 1.542 0.066
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.384 0.065
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.384 0.065
CH2 Methylene rCH 1.085 1.150 0.065
CH2 Methylene rCH 1.085 1.150 0.065
CH2 Methylene rCH 1.085 1.150 0.065
CH2 Methylene rCH 1.085 1.150 0.065
SiH2 silicon dihydride rSiH 1.514 1.449 -0.065
CH3OH Methyl alcohol rOH 0.956 1.021 0.065
AlH aluminum monohydride rAlH 1.648 1.583 -0.065
O2 Oxygen diatomic rOO 1.208 1.272 0.064
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.559 0.064
CF2 Difluoromethylene rCF 1.297 1.361 0.064
Br2 Bromine diatomic rBrBr 2.281 2.218 -0.063
CF3COOH trifluoroacetic acid rHO 0.960 1.023 0.063
CuO Copper Monoxide rCuO 1.724 1.662 -0.063
C3F8 perfluoropropane rCF 1.330 1.392 0.062
N2H2 trans-diazine rNN 1.252 1.314 0.062
N2H2 trans-diazine rNN 1.252 1.314 0.062
H2O Water rOH 0.958 1.020 0.062
AlH2 aluminum dihydride rAlH 1.590 1.528 -0.062
AlH2 aluminum dihydride rAlH 1.590 1.528 -0.062
C2H2O4 Oxalic Acid rCO 1.205 1.267 0.062
C2H2O4 Oxalic Acid rCO 1.205 1.266 0.061
NH2 Amino radical rNH 1.024 1.085 0.061
N2H2 trans-diazine rNH 1.028 1.090 0.061
N2H2 trans-diazine rNH 1.028 1.090 0.061
CHONH2 formamide rCN 1.350 1.411 0.061
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.789 0.061
HOCO+ Hydrocarboxyl cation rHO 0.977 1.037 0.061
AsH Arsenic monohydride rHAs 1.535 1.474 -0.061
CF2 Difluoromethylene rCF 1.297 1.358 0.061
C3H8O2 1,3-Propanediol rCO 1.410 1.470 0.060
HCNO fulminic acid rHC 1.027 1.087 0.060
HCNO fulminic acid rHC 1.027 1.087 0.060
AsH Arsenic monohydride rHAs 1.535 1.475 -0.060
NO- nitric oxide anion rNO 1.258 1.318 0.060
FCN Cyanogen fluoride rCF 1.262 1.322 0.060
CH2CHOH ethenol rOH 0.960 1.020 0.060
CF3 Trifluoromethyl radical rCF 1.318 1.378 0.060
BH Boron monohydride rBH 1.232 1.173 -0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
HClO4 perchloric acid rHO 0.980 1.038 0.058
HFCO formyl fluoride rCO 1.181 1.239 0.058
HOCO+ Hydrocarboxyl cation rCO 1.140 1.198 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
TiCl Titanium Monochloride rClTi 2.265 2.207 -0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.443 0.057
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
SF Monosulfur monofluoride rSF 1.599 1.657 0.057
SiH2Cl2 dichlorosilane rSiCl 2.033 2.090 0.057
Li2O dilithium oxide rLiO 1.606 1.549 -0.057
As4 Arsenic tetramer rAsAs 2.435 2.378 -0.057
NO- nitric oxide anion rNO 1.258 1.315 0.057
C6H5NO2 Nitrobenzene rCN 1.486 1.542 0.056
GeCl Germanium monochloride rClGe 2.164 2.108 -0.056
LiO lithium oxide rLiO 1.688 1.632 -0.056
LiO lithium oxide rLiO 1.688 1.632 -0.056
HBS hydrogen boron sulfide rBS 1.599 1.544 -0.056
C6H10O cyclohexanone rCC 1.503 1.558 0.055
FCO Carbonyl fluoride rCO 1.180 1.235 0.055
HNCNH diiminomethane rHN 1.007 1.062 0.055
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.790 0.055
CO Carbon monoxide rCO 1.128 1.183 0.054
CF3COOH trifluoroacetic acid rCO 1.353 1.407 0.054
C3H3NO Oxazole rCN 1.395 1.342 -0.053
S2 Sulfur diatomic rSS 1.889 1.942 0.052
OCSe Carbonyl selenide rCSe 1.709 1.657 -0.052
CF3COOH trifluoroacetic acid rCO 1.192 1.244 0.052
C2H5F fluoroethane rCC 1.505 1.556 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
AlH+ aluminum monohydride cation rHAl 1.602 1.551 -0.051
HF+ hydrogen fluoride cation rHF 1.014 1.065 0.051
C4H2O3 Maleic Anhydride rCO 1.192 1.242 0.050
308 molecules.