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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 B3LYP/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
CH3CH2SH ethanethiol rCH 1.095 1.849 0.754
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
Ne2 Neon dimer rNeNe 3.100 2.478 -0.622
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ar2 Argon dimer rArAr 3.758 4.214 0.456
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
Al2 Aluminum diatomic rAlAl 2.701 3.065 0.364
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
CH3CH2SH ethanethiol rCC 1.528 1.849 0.321
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C3H3NO Oxazole rCH 1.075 1.391 0.316
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
Cu2 Copper dimer rCuCu 2.220 2.023 -0.196
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
CH3CH2O Ethoxy radical rCC 1.521 1.370 -0.151
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
CaCl calcium monochloride rClCa 2.437 2.568 0.131
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
CaH Calcium monohydride rHCa 2.003 2.121 0.119
CaH Calcium monohydride rHCa 2.003 2.121 0.119
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
C3H3NO Oxazole rCN 1.395 1.294 -0.101
C12H8 biphenylene rCC 1.524 1.424 -0.100
C12H8 biphenylene rCC 1.524 1.424 -0.100
LiK Lithium Potassium rLiK 3.270 3.368 0.098
CaOH Calcium monohydroxide rOCa 1.976 2.068 0.092
CuO Copper Monoxide rCuO 1.724 1.632 -0.092
LiO lithium oxide rLiO 1.688 1.601 -0.087
LiO lithium oxide rLiO 1.688 1.601 -0.087
CO Carbon monoxide rCO 1.128 1.215 0.087
SiP Silicon monophosphide rSiP 2.078 1.995 -0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
NaK Sodium Potassium rNaK 3.589 3.511 -0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
C12H8 biphenylene rCC 1.432 1.509 0.077
FO2 Dioxygen monofluoride rFO 1.649 1.572 -0.077
ClS2 Sulfur chloride rSCl 2.071 2.146 0.075
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
SiC silicon monocarbide rCSi 1.722 1.649 -0.073
SiC silicon monocarbide rCSi 1.722 1.649 -0.073
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.103 0.072
ClNO2 Nitryl chloride rNCl 1.840 1.912 0.072
SOCl2 thionyl chloride rSCl 2.076 2.148 0.072
BC boron monocarbide rBC 1.491 1.421 -0.071
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.673 0.070
C2 Carbon diatomic rCC 1.243 1.311 0.068
C2 Carbon diatomic rCC 1.243 1.311 0.068
CaF Calcium monofluoride rFCa 1.967 2.035 0.068
HClO4 perchloric acid rOCl 1.641 1.708 0.067
K2 Potassium dimer rKK 3.905 3.972 0.067
He2+ helium dimer cation rHeHe 1.081 1.147 0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
KCl Potassium Chloride rKCl 2.667 2.732 0.065
S2Cl2 Disulfur dichloride rSCl 2.057 2.122 0.065
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.845 0.064
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.865 0.062
HClO4 perchloric acid rOCl 1.404 1.465 0.061
CH3OCl methyl hypochlorite rOCl 1.674 1.735 0.061
BrF5 bromine pentafluoride rFBr 1.689 1.750 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.596 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
SO2F2 Sulfuryl fluoride rFS 1.530 1.586 0.056
CH2BrF Methane, bromofluoro- rCBr 1.915 1.970 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.055
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
ClFO3 Perchloryl fluoride rClO 1.400 1.454 0.054
OClO Chlorine dioxide rClO 1.470 1.523 0.054
OClO Chlorine dioxide rClO 1.470 1.523 0.054
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
PCl5 Phosphorus pentachloride rPCl 2.124 2.177 0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
H2SO4 Sulfuric acid rSO 1.574 1.626 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.349 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.816 0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
S2Cl2 Disulfur dichloride rSS 1.931 1.981 0.050
B2 Boron diatomic rBB 1.590 1.640 0.050
GeCl Germanium monochloride rClGe 2.164 2.214 0.050
PCl5 Phosphorus pentachloride rPCl 2.020 2.070 0.050
Li2 Lithium diatomic rLiLi 2.673 2.723 0.050
Li2 Lithium diatomic rLiLi 2.673 2.723 0.050
157 molecules.