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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 MP2/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 11.452 9.856
ClF3 Chlorine trifluoride rFCl 1.597 11.452 9.856
ClF3 Chlorine trifluoride rFCl 1.697 11.452 9.756
ClF3 Chlorine trifluoride rFCl 1.697 11.452 9.756
ClF3 Chlorine trifluoride rFCl 1.597 7.709 6.112
ClF3 Chlorine trifluoride rFCl 1.597 7.709 6.112
CaF Calcium monofluoride rFCa 1.967 4.070 2.103
Be2 Beryllium diatomic rBeBe 2.460 3.618 1.158
Mg2 Magnesium diatomic rMgMg 3.891 2.847 -1.043
VO Vanadium monoxide rVO 1.589 0.729 -0.860
NaK Sodium Potassium rNaK 3.589 2.847 -0.742
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C3H6O 2-Propen-1-ol rOH 0.960 1.544 0.584
GaAs Gallium arsenide rGaAs 2.530 2.052 -0.478
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.568 0.477
C4H6O2 2,3-Butanedione rCH 1.114 1.590 0.476
CH3CH2SH ethanethiol rCH 1.089 1.563 0.474
CH3CH2SH ethanethiol rCH 1.092 1.563 0.471
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.562 0.470
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.560 0.447
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.558 0.445
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.544 0.433
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.109 -0.431
GaAs Gallium arsenide rGaAs 2.530 2.109 -0.421
K2 Potassium dimer rKK 3.905 3.485 -0.421
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
NaLi lithium sodium rLiNa 2.889 2.486 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.111 -0.385
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.460 0.373
C3H3NO Oxazole rCH 1.075 1.443 0.368
C4H8O2 1,3-Dioxane rCH 1.095 1.462 0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
C4H8O2 Ethyl acetate rCO 1.203 1.563 0.360
NH3NH3 Ammonia Dimer rCC 1.389 1.034 -0.355
Be2 Beryllium diatomic rBeBe 2.460 2.122 -0.338
NH3NH3 Ammonia Dimer rCC 1.394 1.057 -0.337
GaF Gallium monofluoride rFGa 1.774 1.439 -0.335
NH3NH3 Ammonia Dimer rCC 1.389 1.057 -0.332
OClO Chlorine dioxide rClO 1.470 1.784 0.314
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.538 0.313
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
SO+ sulfur monoxide cation rOS 1.424 1.700 0.276
B2 Boron diatomic rBB 1.590 1.326 -0.264
NaS Sodium sulfide rNaS 2.489 2.227 -0.262
NO3 Nitrogen trioxide rNO 1.238 1.495 0.258
CH3CH2SH ethanethiol rCS 1.820 1.563 -0.257
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.274 0.244
SOCl2 thionyl chloride rSCl 2.076 2.319 0.243
N2O3 Dinitrogen trioxide rNN 1.864 2.106 0.242
GaH Gallium monohydride rHGa 1.663 1.428 -0.235
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.562 -0.234
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.563 -0.233
NaH sodium hydride rNaH 1.887 1.657 -0.229
NS+ nitrogen sulfide cation rNS 1.440 1.668 0.228
NO+ nitric oxide cation rNO 1.066 1.284 0.218
SO2F2 Sulfuryl fluoride rFS 1.530 1.745 0.215
AlN Aluminum nitride rNAl 1.786 1.578 -0.209
Ne2+ Neon dimer cation rNeNe 1.765 1.557 -0.208
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.244 0.204
ScO Scandium monoxide rOSc 1.668 1.870 0.202
S2+ sulfur dimer cation rSS 1.825 2.019 0.194
SO Sulfur monoxide rSO 1.481 1.667 0.186
SO Sulfur monoxide rSO 1.481 1.667 0.186
NaBr Sodium Bromide rNaBr 2.502 2.319 -0.183
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
SO2F2 Sulfuryl fluoride rOS 1.405 1.582 0.177
N2O Nitrous oxide rNN 1.128 1.305 0.177
NaF sodium fluoride rNaF 1.926 1.749 -0.176
SF4 Sulfur tetrafluoride rSF 1.545 1.720 0.175
SO Sulfur monoxide rOS 1.500 1.667 0.167
SO Sulfur monoxide rOS 1.500 1.667 0.167
Al2 Aluminum diatomic rAlAl 2.701 2.537 -0.164
C5H8O Cyclopentanone rCH 1.095 1.258 0.163
F2SO Thionyl Fluoride rFS 1.585 1.746 0.161
ClF3 Chlorine trifluoride rFCl 1.697 1.852 0.155
ClF3 Chlorine trifluoride rFCl 1.697 1.852 0.155
LiCl- lithium chloride anion rLiCl 2.180 2.025 -0.155
N2O3 Dinitrogen trioxide rNO 1.142 1.295 0.153
NCl nitrogen monochloride rNCl 1.611 1.764 0.153
SeO Selenium monoxide rSeO 1.639 1.791 0.152
CaCl calcium monochloride rClCa 2.437 2.586 0.150
FO Oxygen monofluoride rFO 1.354 1.501 0.147
NaCl Sodium Chloride rNaCl 2.361 2.215 -0.146
GaCl3 Gallium trichloride rClGa 2.180 2.038 -0.143
O2 Oxygen diatomic rOO 1.208 1.348 0.141
LiK Lithium Potassium rLiK 3.270 3.131 -0.139
SeO2 Selenium dioxide rSeO 1.607 1.742 0.135
BrNO Nitrosyl bromide rNO 1.146 1.280 0.134
SF5Cl sulfur chloropentafluoride rFS 1.576 1.709 0.133
F2SO Thionyl Fluoride rOS 1.413 1.545 0.133
LiS Lithium monosulfide rLiS 2.150 2.018 -0.132
CHF2Cl difluorochloromethane rCCl 1.747 1.878 0.131
N2 Nitrogen diatomic rNN 1.098 1.229 0.131
OH- hydroxide anion rOH 0.964 1.093 0.129
BC boron monocarbide rBC 1.491 1.363 -0.128
MgH+ magnesium monohydride cation rHMg 1.652 1.525 -0.127
LiF lithium fluoride rLiF 1.564 1.437 -0.126
ClO Monochlorine monoxide rClO 1.596 1.720 0.124
GaF3 Gallium trifluoride rFGa 1.725 1.602 -0.123
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.123
CH3OCl methyl hypochlorite rOCl 1.674 1.796 0.122
CHONH2 formamide rCN 1.350 1.471 0.121
PO Phosphorus monoxide rPO 1.476 1.593 0.117
CO Carbon monoxide rCO 1.128 1.243 0.115
GeH germylidene rHGe 1.588 1.475 -0.113
N2O3 Dinitrogen trioxide rNO 1.202 1.315 0.113
CH2NN diazomethane rCN 1.300 1.412 0.112
LiO lithium oxide rLiO 1.688 1.577 -0.111
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
AlS Aluminum sulfide rAlS 2.029 1.921 -0.108
CHCCH2CH3 1-Butyne rCC 1.457 1.565 0.108
HN3 hydrogen azide rNH 0.975 1.083 0.108
B2 Boron diatomic rBB 1.590 1.483 -0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
B2 Boron diatomic rBB 1.590 1.483 -0.107
NH2CONH2 Urea rCN 1.378 1.485 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
SO Sulfur monoxide rSO 1.481 1.588 0.107
C12H8 biphenylene rCC 1.432 1.539 0.107
NH2CONH2 Urea rCN 1.378 1.485 0.107
N2H2 trans-diazine rNN 1.252 1.358 0.106
N2H2 trans-diazine rNN 1.252 1.358 0.106
SCl sulfur monochloride rSCl 1.975 2.081 0.106
SCl sulfur monochloride rSCl 1.975 2.081 0.106
Cl2 Chlorine diatomic rClCl 1.988 2.094 0.106
C2F6 hexafluoroethane rCC 1.560 1.665 0.105
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
S2 Sulfur diatomic rSS 1.889 1.994 0.105
ScH Scandium monohydride rHSc 1.775 1.878 0.103
C3F8 perfluoropropane rCC 1.546 1.647 0.101
O2 Oxygen diatomic rOO 1.208 1.308 0.100
MgF2 Magnesium fluoride rFMg 1.770 1.670 -0.100
BrO Bromine monoxide rOBr 1.718 1.817 0.099
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.492 0.097
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.492 0.097
NO Nitric oxide rNO 1.154 1.250 0.096
AsN Arsenic mononitride rNAs 1.618 1.714 0.096
GeF Germanium monofluoride rFGe 1.745 1.651 -0.094
HCCCl Chloroacetylene rCCl 1.637 1.731 0.094
P2+ phosphorus dimer cation rPP 1.986 2.079 0.094
N2O3 Dinitrogen trioxide rNO 1.217 1.310 0.093
HCl+ hydrogen chloride cation rHCl 1.315 1.408 0.093
SCl2 Sulfur dichloride rSCl 2.014 2.107 0.093
SCl2 Sulfur dichloride rSCl 2.014 2.107 0.093
BrNO Nitrosyl bromide rNBr 2.140 2.047 -0.093
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH3OCl methyl hypochlorite rCO 1.389 1.481 0.092
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.857 0.092
NS Mononitrogen monosulfide rNS 1.497 1.588 0.091
CH2FCl fluorochloromethane rCCl 1.762 1.852 0.090
LiCl lithium chloride rLiCl 2.021 1.932 -0.089
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
SO Sulfur monoxide rOS 1.500 1.588 0.088
GeH3CH3 methyl germane rHGe 1.529 1.442 -0.087
MgOH magnesium hydroxide rOH 0.940 1.027 0.087
Se2 Selenium diatomic rSeSe 2.166 2.252 0.086
HN3 hydrogen azide rNN 1.133 1.218 0.085
NH+ imidogen cation rHN 1.070 1.154 0.084
PO Phosphorus monoxide rPO 1.476 1.560 0.084
C2N2 Cyanogen rCN 1.154 1.237 0.083
CH2Cl chloromethyl radical rCCl 1.691 1.773 0.082
SOCl2 thionyl chloride rSO 1.443 1.525 0.082
PO- phosphorus monoxide anion rOP 1.540 1.621 0.081
HOCO+ Hydrocarboxyl cation rCO 1.140 1.219 0.079
CF3COOH trifluoroacetic acid rCC 1.546 1.624 0.078
C3H8O2 Methane, dimethoxy- rCO 1.382 1.460 0.078
FCN Cyanogen fluoride rCN 1.159 1.236 0.077
PCl phosphorus chloride rPCl 2.018 2.095 0.077
C4H8O2 Ethyl acetate rCO 1.345 1.422 0.077
HCNO fulminic acid rCN 1.168 1.244 0.076
C3H8O2 Methane, dimethoxy- rCO 1.382 1.458 0.076
HCNO fulminic acid rCN 1.168 1.244 0.076
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.571 0.076
CaOH Calcium monohydroxide rOCa 1.976 2.052 0.076
GaO Gallium monoxide rOGa 1.743 1.667 -0.076
SiH2 silicon dihydride rSiH 1.514 1.438 -0.076
S2 Sulfur diatomic rSS 1.889 1.964 0.075
H2O2 Hydrogen peroxide rOH 0.950 1.025 0.075
CH2O2 Dioxirane rCO 1.388 1.462 0.075
FCO Carbonyl fluoride rCF 1.326 1.401 0.075
SF4 Sulfur tetrafluoride rSF 1.646 1.720 0.074
HCCCN Cyanoacetylene rCN 1.161 1.234 0.073
C(CN)4 tetracyanomethane rCN 1.161 1.234 0.073
N3 azide radical rNN 1.181 1.254 0.073
ScF Scandium monofluoride rFSc 1.788 1.859 0.072
C6H5CN phenyl cyanide rCN 1.158 1.229 0.071
FCN Cyanogen fluoride rCF 1.262 1.333 0.071
HFCO formyl fluoride rCO 1.181 1.252 0.071
C3H7NO dimethylformamide rCN 1.391 1.461 0.070
C3H7NO dimethylformamide rCN 1.391 1.461 0.070
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.798 0.070
CO Carbon monoxide rCO 1.128 1.198 0.070
N2O Nitrous oxide rNO 1.184 1.254 0.069
CHONH2 formamide rCN 1.350 1.419 0.069
CH2NN diazomethane rNN 1.139 1.208 0.069
C12H8 biphenylene rCC 1.524 1.455 -0.069
C2F6 hexafluoroethane rCF 1.320 1.389 0.069
CaOH Calcium monohydroxide rHO 0.930 0.999 0.069
Si2 Silicon diatomic rSiSi 2.246 2.178 -0.068
C3H2N2 Malononitrile rCN 1.160 1.228 0.068
LiH Lithium Hydride rLiH 1.595 1.527 -0.068
LiH Lithium Hydride rLiH 1.595 1.527 -0.068
HCN Hydrogen cyanide rCN 1.156 1.224 0.068
HOBr Hypobromous acid rOH 0.961 1.028 0.067
HOBr Hypobromous acid rOH 0.961 1.028 0.067
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCN 1.159 1.226 0.067
CH3CHNOH Acetaldoxime rCN 1.276 1.343 0.067
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.093 0.067
H2O3 Hydrogen trioxide rOH 0.963 1.029 0.066
AlH+ aluminum monohydride cation rHAl 1.602 1.536 -0.066
C2H2O4 Oxalic Acid rCO 1.336 1.402 0.066
NO- nitric oxide anion rNO 1.258 1.324 0.066
C2H2O4 Oxalic Acid rCO 1.336 1.402 0.066
HCNO fulminic acid rCN 1.168 1.233 0.065
OCSe Carbonyl selenide rCO 1.159 1.224 0.065
C3F8 perfluoropropane rCF 1.330 1.395 0.065
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.021 0.065
CH2NOH formaldoxime rHO 0.956 1.021 0.065
CF3COOH trifluoroacetic acid rCF 1.325 1.390 0.065
CF3COOH trifluoroacetic acid rCO 1.192 1.257 0.065
NH Imidogen rHN 1.034 1.099 0.065
BH Boron monohydride rBH 1.232 1.168 -0.065
CH3CHNOH Acetaldoxime rOH 0.956 1.021 0.065
NH Imidogen rHN 1.034 1.099 0.065
OH+ hydoxyl cation rHO 1.029 1.093 0.065
HO2 Hydroperoxy radical rOH 0.971 1.035 0.064
OH+ hydoxyl cation rHO 1.029 1.093 0.064
ArH+ Argon hydride cation rHAr 1.292 1.356 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
F2 Fluorine diatomic rFF 1.412 1.348 -0.064
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.798 0.063
CH2NOH formaldoxime rCN 1.276 1.339 0.063
OH Hydroxyl radical rOH 0.970 1.033 0.063
OH Hydroxyl radical rOH 0.970 1.033 0.063
CH3COCH2CH3 2-Butanone rCC 1.512 1.575 0.063
NH Imidogen rNH 1.036 1.099 0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
NH Imidogen rNH 1.036 1.099 0.062
C4H2O3 Maleic Anhydride rCO 1.192 1.254 0.062
CF3Br Bromotrifluoromethane rCBr 1.923 1.985 0.062
C2H5F fluoroethane rCC 1.505 1.567 0.062
N2H2 trans-diazine rNH 1.028 1.090 0.062
N2H2 trans-diazine rNH 1.028 1.090 0.062
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.381 0.062
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.381 0.062
CH3COCH2CH3 2-Butanone rCC 1.507 1.569 0.062
HCS+ Thioformyl cation rCS 1.478 1.540 0.061
CH3CH2O Ethoxy radical rCC 1.521 1.460 -0.061
CH2CHCHO Acrolein rCC 1.470 1.531 0.061
HNCNH diiminomethane rCN 1.224 1.285 0.061
CH3OH Methyl alcohol rOH 0.956 1.016 0.060
HCNO fulminic acid rNO 1.199 1.259 0.060
HCNO fulminic acid rNO 1.199 1.259 0.060
BeF2 Beryllium fluoride rBeF 1.400 1.341 -0.059
C6H5NO2 Nitrobenzene rCN 1.486 1.545 0.059
CaH Calcium monohydride rHCa 2.003 2.062 0.059
CaH Calcium monohydride rHCa 2.003 2.062 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CF3COOH trifluoroacetic acid rHO 0.960 1.019 0.059
CF2 Difluoromethylene rCF 1.297 1.356 0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
HNCNH diiminomethane rHN 1.007 1.066 0.059
C4H2O3 Maleic Anhydride rCO 1.386 1.445 0.059
HF Hydrogen fluoride rHF 0.917 0.975 0.058
HCNO fulminic acid rNO 1.199 1.257 0.058
SiH2Cl2 dichlorosilane rSiCl 2.033 2.091 0.058
DF Hydrofluoric acid-d rDF 0.917 0.975 0.058
CF3COOH trifluoroacetic acid rCO 1.353 1.411 0.058
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.407 0.058
NH2CN cyanamide rNH 1.001 1.058 0.057
HCNO fulminic acid rHC 1.027 1.084 0.057
HCNO fulminic acid rHC 1.027 1.084 0.057
C3H8O2 1,3-Propanediol rCO 1.410 1.467 0.057
CH2CHOH ethenol rOH 0.960 1.017 0.057
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
C3H2N2 Malononitrile rCC 1.459 1.516 0.056
H2O Water rOH 0.958 1.014 0.056
NH2CONH2 Urea rNH 0.998 1.054 0.056
NH2CONH2 Urea rNH 0.998 1.054 0.056
C3H4O Cyclopropanone rCO 1.191 1.247 0.056
NH2 Amino radical rNH 1.024 1.079 0.055
HOCO+ Hydrocarboxyl cation rHO 0.977 1.032 0.055
HCCF Fluoroacetylene rCF 1.279 1.334 0.055
CH3NC methyl isocyanide rCN 1.166 1.221 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.262 0.054
BeF Beryllium monofluoride rBeF 1.361 1.307 -0.054
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.460 0.054
AsH Arsenic monohydride rHAs 1.535 1.481 -0.054
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.829 0.053
P2 Phosphorus diatomic rPP 1.893 1.946 0.052
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
AsH Arsenic monohydride rHAs 1.535 1.483 -0.052
CHONH2 formamide rNH 1.001 1.053 0.052
C3H8O2 1,3-Propanediol rCC 1.514 1.566 0.052
C6F6 hexafluorobenzene rCF 1.325 1.376 0.051
CF3 Trifluoromethyl radical rCF 1.318 1.369 0.051
CH3NC methyl isocyanide rCN 1.426 1.477 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.261 0.051
CHONH2 formamide rNH 1.001 1.052 0.051
F2+ flourine diatomic cation rFF 1.322 1.372 0.050
312 molecules.