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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 PBEPBEultrafine/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.296 -107.204
CH3CH2SH ethanethiol rCH 1.095 1.846 0.751
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.107 -0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.108 -0.414
Mg2 Magnesium diatomic rMgMg 3.891 3.501 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.110 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.035 -0.354
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C3H3NO Oxazole rCH 1.075 1.395 0.320
CH3CH2SH ethanethiol rCC 1.528 1.846 0.318
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
Be2 Beryllium diatomic rBeBe 2.460 2.162 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.322 0.282
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.202
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.202
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.110 2.260 0.150
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
Ne2+ Neon dimer cation rNeNe 1.765 1.907 0.142
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.737 0.134
C5H8O Cyclopentanone rCH 1.095 1.219 0.124
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.118 -0.122
Ar2 Argon dimer rArAr 3.758 3.873 0.115
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.104
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.104
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.102
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.637 0.098
F2SO Thionyl Fluoride rFS 1.585 1.678 0.093
C12H8 biphenylene rCC 1.524 1.433 -0.091
C12H8 biphenylene rCC 1.524 1.433 -0.091
C3H3NO Oxazole rCN 1.395 1.306 -0.090
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.120 0.089
SiF+ silicon monofluoride cation rFSi 1.527 1.612 0.086
SiF3 Silicon trifluoride radical rFSi 1.565 1.650 0.085
C2 Carbon diatomic rCC 1.243 1.327 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.792 0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
SiF silicon monofluoride rSiF 1.604 1.678 0.074
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.478 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.668 0.072
AlCl Aluminum monochloride rAlCl 2.130 2.201 0.071
SO2 Sulfur dioxide rSO 1.432 1.501 0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
GaAs Gallium arsenide rGaAs 2.530 2.598 0.068
B2 Boron diatomic rBB 1.590 1.657 0.067
SF5Cl sulfur chloropentafluoride rFS 1.576 1.643 0.067
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
GeF+ Germanium monofluoride cation rFGe 1.665 1.727 0.062
F2SO Thionyl Fluoride rOS 1.413 1.474 0.062
SF Monosulfur monofluoride rSF 1.599 1.661 0.061
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.085 0.059
CH2BrF Methane, bromofluoro- rCBr 1.915 1.973 0.058
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.466 0.057
PO Phosphorus monoxide rPO 1.476 1.532 0.056
GaCl Gallium monochloride rClGa 2.202 2.257 0.055
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.462 0.055
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
HCNO fulminic acid rHC 1.027 1.081 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
SiC silicon monocarbide rCSi 1.722 1.668 -0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
BrO Bromine monoxide rOBr 1.718 1.771 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
SCl sulfur monochloride rSCl 1.975 2.027 0.051
SCl sulfur monochloride rSCl 1.975 2.026 0.051
117 molecules.