return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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=FULL/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 11.434 9.837
ClF3 Chlorine trifluoride rFCl 1.597 11.434 9.837
ClF3 Chlorine trifluoride rFCl 1.697 11.434 9.737
ClF3 Chlorine trifluoride rFCl 1.697 11.434 9.737
ClF3 Chlorine trifluoride rFCl 1.597 7.710 6.113
ClF3 Chlorine trifluoride rFCl 1.597 7.710 6.113
CaF Calcium monofluoride rFCa 1.967 4.066 2.099
Be2 Beryllium diatomic rBeBe 2.460 3.616 1.156
Mg2 Magnesium diatomic rMgMg 3.891 2.821 -1.069
VO Vanadium monoxide rVO 1.589 0.729 -0.860
NaK Sodium Potassium rNaK 3.589 2.831 -0.758
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
Na2 Sodium diatomic rNaNa 3.079 2.360 -0.718
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 1.561 0.469
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.560 0.447
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.557 0.444
K2 Potassium dimer rKK 3.905 3.470 -0.435
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.544 0.433
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.108 -0.432
NaLi lithium sodium rLiNa 2.889 2.462 -0.427
GaAs Gallium arsenide rGaAs 2.530 2.108 -0.422
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
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 0.367
C4H8O2 1,3-Dioxane rCH 1.095 1.462 0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.031 -0.363
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 2.121 -0.339
NH3NH3 Ammonia Dimer rCC 1.394 1.057 -0.337
GaF Gallium monofluoride rFGa 1.774 1.438 -0.336
NH3NH3 Ammonia Dimer rCC 1.389 1.056 -0.333
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.538 0.313
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
SO+ sulfur monoxide cation rOS 1.424 1.699 0.275
B2 Boron diatomic rBB 1.590 1.326 -0.264
NaS Sodium sulfide rNaS 2.489 2.225 -0.264
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
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.561 -0.235
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.563 -0.233
NaH sodium hydride rNaH 1.887 1.655 -0.231
NS+ nitrogen sulfide cation rNS 1.440 1.667 0.227
GaH Gallium monohydride rHGa 1.663 1.436 -0.227
NO+ nitric oxide cation rNO 1.066 1.284 0.218
SO2F2 Sulfuryl fluoride rFS 1.530 1.744 0.214
AlN Aluminum nitride rNAl 1.786 1.578 -0.208
Ne2+ Neon dimer cation rNeNe 1.765 1.557 -0.208
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.242 0.202
ScO Scandium monoxide rOSc 1.668 1.870 0.202
S2+ sulfur dimer cation rSS 1.825 2.018 0.193
SO2 Sulfur dioxide rSO 1.432 1.625 0.193
NaF sodium fluoride rNaF 1.926 1.734 -0.192
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 2.316 -0.186
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
SO2F2 Sulfuryl fluoride rOS 1.405 1.582 0.177
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
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 2.535 -0.166
C5H8O Cyclopentanone rCH 1.095 1.258 0.163
F2SO Thionyl Fluoride rFS 1.585 1.746 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.855 0.159
ClF3 Chlorine trifluoride rFCl 1.697 1.855 0.159
LiK Lithium Potassium rLiK 3.270 3.115 -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 1.763 0.153
SeO Selenium monoxide rSeO 1.639 1.791 0.152
CaCl calcium monochloride rClCa 2.437 2.588 0.151
FO Oxygen monofluoride rFO 1.354 1.501 0.147
GaCl3 Gallium trichloride rClGa 2.180 2.037 -0.144
O2 Oxygen diatomic rOO 1.208 1.348 0.141
CCl carbon monochloride rCCl 1.649 1.786 0.137
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 1.228 0.131
OH- hydroxide anion rOH 0.964 1.093 0.129
BC boron monocarbide rBC 1.491 1.363 -0.128
LiF lithium fluoride rLiF 1.564 1.437 -0.127
MgH+ magnesium monohydride cation rHMg 1.652 1.526 -0.126
GaF3 Gallium trifluoride rFGa 1.725 1.601 -0.124
NaCl Sodium Chloride rNaCl 2.361 2.238 -0.122
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.122
CH3OCl methyl hypochlorite rOCl 1.674 1.796 0.122
CHONH2 formamide rCN 1.350 1.471 0.121
GeH germylidene rHGe 1.588 1.473 -0.115
CO Carbon monoxide rCO 1.128 1.243 0.115
N2O3 Dinitrogen trioxide rNO 1.202 1.315 0.113
CH2NN diazomethane rCN 1.300 1.412 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
B2 Boron diatomic rBB 1.590 1.482 -0.108
CHCCH2CH3 1-Butyne rCC 1.457 1.565 0.108
B2 Boron diatomic rBB 1.590 1.483 -0.107
HN3 hydrogen azide rNH 0.975 1.082 0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
C2 Carbon diatomic rCC 1.243 1.350 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 1.484 0.106
N2H2 trans-diazine rNN 1.252 1.357 0.106
N2H2 trans-diazine rNN 1.252 1.357 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 2.093 0.106
LiO lithium oxide rLiO 1.688 1.583 -0.105
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
S2 Sulfur diatomic rSS 1.889 1.994 0.104
ScH Scandium monohydride rHSc 1.775 1.880 0.104
OClO Chlorine dioxide rClO 1.470 1.574 0.104
C3F8 perfluoropropane rCC 1.546 1.647 0.101
O2 Oxygen diatomic rOO 1.208 1.308 0.100
AlH2 aluminum dihydride rAlH 1.590 1.490 -0.100
BrO Bromine monoxide rOBr 1.718 1.817 0.099
MgF2 Magnesium fluoride rFMg 1.770 1.672 -0.098
MgOH magnesium hydroxide rMgO 1.767 1.669 -0.098
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.492 0.097
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.492 0.097
GeF Germanium monofluoride rFGe 1.745 1.649 -0.096
AsN Arsenic mononitride rNAs 1.618 1.713 0.095
HCCCl Chloroacetylene rCCl 1.637 1.731 0.094
N2O3 Dinitrogen trioxide rNO 1.217 1.310 0.093
NS Mononitrogen monosulfide rNS 1.497 1.590 0.093
P2+ phosphorus dimer cation rPP 1.986 2.079 0.093
HCl+ hydrogen chloride cation rHCl 1.315 1.407 0.093
BrNO Nitrosyl bromide rNBr 2.140 2.047 -0.093
SCl2 Sulfur dichloride rSCl 2.014 2.107 0.093
SCl2 Sulfur dichloride rSCl 2.014 2.107 0.093
CH3OCl methyl hypochlorite rCO 1.389 1.481 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
AlS Aluminum sulfide rAlS 2.029 1.937 -0.092
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.857 0.092
NO3 Nitrogen trioxide rNO 1.238 1.328 0.090
CH2FCl fluorochloromethane rCCl 1.762 1.852 0.090
N2O Nitrous oxide rNN 1.128 1.216 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
SO Sulfur monoxide rOS 1.500 1.588 0.088
GeH3CH3 methyl germane rHGe 1.529 1.441 -0.088
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
CH2Cl chloromethyl radical rCCl 1.691 1.773 0.082
HCO Formyl radical rCH 1.080 1.162 0.082
SOCl2 thionyl chloride rSO 1.443 1.524 0.081
PO- phosphorus monoxide anion rOP 1.540 1.621 0.081
H2O2 Hydrogen peroxide rOH 0.950 1.031 0.081
HOCO+ Hydrocarboxyl cation rCO 1.140 1.219 0.079
GaO Gallium monoxide rOGa 1.743 1.665 -0.078
CF3COOH trifluoroacetic acid rCC 1.546 1.624 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
HCNO fulminic acid rCN 1.168 1.244 0.076
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.571 0.076
SiH2 silicon dihydride rSiH 1.514 1.438 -0.076
FCO Carbonyl fluoride rCF 1.326 1.401 0.075
CH2O2 Dioxirane rCO 1.388 1.462 0.074
SF4 Sulfur tetrafluoride rSF 1.646 1.719 0.073
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
CaOH Calcium monohydroxide rOCa 1.976 2.048 0.072
ScF Scandium monofluoride rFSc 1.788 1.859 0.072
FCN Cyanogen fluoride rCF 1.262 1.333 0.071
C6H5CN phenyl cyanide rCN 1.158 1.229 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
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
CO2 Carbon dioxide rCO 1.162 1.231 0.069
CaOH Calcium monohydroxide rHO 0.930 0.998 0.068
C3H2N2 Malononitrile rCN 1.160 1.228 0.068
LiH Lithium Hydride rLiH 1.595 1.527 -0.068
HCN Hydrogen cyanide rCN 1.156 1.223 0.067
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
BO2 Boron dioxide rBO 1.265 1.199 -0.066
H2O3 Hydrogen trioxide rOH 0.963 1.029 0.066
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.092 0.066
LiCl lithium chloride rLiCl 2.021 1.955 -0.066
C2H2O4 Oxalic Acid rCO 1.336 1.402 0.066
AlH+ aluminum monohydride cation rHAl 1.602 1.536 -0.066
NO- nitric oxide anion rNO 1.258 1.324 0.066
C2H2O4 Oxalic Acid rCO 1.336 1.401 0.065
HO2 Hydroperoxy radical rOH 0.971 1.036 0.065
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
OH+ hydoxyl cation rHO 1.029 1.093 0.065
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
OH+ hydoxyl cation rHO 1.029 1.093 0.064
F2 Fluorine diatomic rFF 1.412 1.348 -0.064
ArH+ Argon hydride cation rHAr 1.292 1.356 0.064
C2N2 Cyanogen rCN 1.154 1.217 0.063
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 1.032 0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
NH Imidogen rNH 1.036 1.099 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
C3 carbon trimer rCC 1.277 1.340 0.063
C4H2O3 Maleic Anhydride rCO 1.192 1.254 0.062
CF3Br Bromotrifluoromethane rCBr 1.923 1.985 0.062
CaH Calcium monohydride rHCa 2.003 2.064 0.062
CaH Calcium monohydride rHCa 2.003 2.064 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
C2H5F fluoroethane rCC 1.505 1.567 0.062
CH3CH2O Ethoxy radical rCC 1.521 1.460 -0.061
HCS+ Thioformyl cation rCS 1.478 1.539 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
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
HNCNH diiminomethane rHN 1.007 1.066 0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
HF Hydrogen fluoride rHF 0.917 0.975 0.058
N2O Nitrous oxide rNO 1.184 1.243 0.058
HCNO fulminic acid rNO 1.199 1.257 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 1.406 0.057
H2CO Formaldehyde rCO 1.205 1.262 0.057
NH2CN cyanamide rNH 1.001 1.058 0.057
MgOH magnesium hydroxide rOH 0.940 0.997 0.057
HCNO fulminic acid rHC 1.027 1.084 0.057
HCNO fulminic acid rHC 1.027 1.084 0.057
NH2 Amino radical rNH 1.024 1.081 0.057
C3H8O2 1,3-Propanediol rCO 1.410 1.467 0.057
CH2CHOH ethenol rOH 0.960 1.016 0.056
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 1.515 0.056
NH2CONH2 Urea rNH 0.998 1.054 0.056
H2O Water rOH 0.958 1.014 0.056
NH2CONH2 Urea rNH 0.998 1.054 0.056
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
AsH Arsenic monohydride rHAs 1.535 1.481 -0.054
C2H Ethynyl radical rCC 1.217 1.163 -0.054
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.460 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
BS boron sulfide rBS 1.609 1.556 -0.054
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
CF3 Trifluoromethyl radical rCF 1.318 1.371 0.053
C3H4O Cyclopropanone rCO 1.191 1.244 0.053
AsH Arsenic monohydride rHAs 1.535 1.482 -0.052
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
P2 Phosphorus diatomic rPP 1.893 1.945 0.052
AsH3 Arsine rHAs 1.511 1.459 -0.052
CHONH2 formamide rNH 1.001 1.052 0.051
C3H8O2 1,3-Propanediol rCC 1.514 1.565 0.051
C6F6 hexafluorobenzene rCF 1.325 1.376 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.261 0.051
CH3NC methyl isocyanide rCN 1.426 1.477 0.051
CHONH2 formamide rNH 1.001 1.052 0.051
F2+ flourine diatomic cation rFF 1.322 1.372 0.050
308 molecules.