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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 HSEh1PBE/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
Mg2 Magnesium diatomic rMgMg 3.891 3.572 -0.318
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.385 0.310
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.305 0.265
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
Ar2 Argon dimer rArAr 3.758 3.873 0.115
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
C3H3NO Oxazole rCN 1.395 1.291 -0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
CO Carbon monoxide rCO 1.128 1.206 0.077
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.676 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
C12H8 biphenylene rCC 1.432 1.504 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
C12H8 biphenylene rCC 1.432 1.504 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.599 0.069
SiF+ silicon monofluoride cation rFSi 1.527 1.595 0.068
SiC silicon monocarbide rCSi 1.722 1.654 -0.067
SiF3 Silicon trifluoride radical rFSi 1.565 1.632 0.067
B2 Boron diatomic rBB 1.590 1.654 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.600 0.061
SiF2 Silicon difluoride rFSi 1.590 1.651 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.825 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
B2 Boron diatomic rBB 1.590 1.532 -0.058
SiF silicon monofluoride rSiF 1.604 1.662 0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
AlCl Aluminum monochloride rAlCl 2.130 2.187 0.057
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
BN boron nitride rBN 1.325 1.271 -0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
HClO4 perchloric acid rOCl 1.641 1.693 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
95 molecules.