return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 mPW1PW91/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.282 -107.218
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.100 -0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
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
Al2 Aluminum diatomic rAlAl 2.701 3.056 0.355
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 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.304 0.264
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.206
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.206
Si2 Silicon diatomic rSiSi 2.246 2.067 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
CH3CH2O Ethoxy radical rCC 1.521 1.361 -0.160
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 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
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
AlN Aluminum nitride rNAl 1.786 1.692 -0.094
SiP Silicon monophosphide rSiP 2.078 1.991 -0.086
ClFO3 Perchloryl fluoride rFCl 1.598 1.682 0.084
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
CO Carbon monoxide rCO 1.128 1.205 0.077
C12H8 biphenylene rCC 1.432 1.505 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.674 0.071
C2 Carbon diatomic rCC 1.243 1.314 0.071
C2 Carbon diatomic rCC 1.243 1.314 0.071
SiC silicon monocarbide rCSi 1.722 1.653 -0.069
SiC silicon monocarbide rCSi 1.722 1.653 -0.069
SO2F2 Sulfuryl fluoride rFS 1.530 1.598 0.068
SiF+ silicon monofluoride cation rFSi 1.527 1.594 0.067
SiF+ silicon monofluoride cation rFSi 1.527 1.594 0.067
SiF3 Silicon trifluoride radical rFSi 1.565 1.631 0.066
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
BC boron monocarbide rBC 1.491 1.426 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
B2 Boron diatomic rBB 1.590 1.654 0.064
B2 Boron diatomic rBB 1.590 1.653 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
Ne2+ Neon dimer cation rNeNe 1.765 1.827 0.062
SiF2 Silicon difluoride rFSi 1.590 1.651 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.599 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
Be2 Beryllium diatomic rBeBe 2.460 2.519 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
PF+ phosphorus monofluoride cation rFP 1.500 1.559 0.059
HClO4 perchloric acid rOCl 1.404 1.461 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
PF3 Phosphorus trifluoride rFP 1.561 1.617 0.056
F3PO Phosphoryl fluoride rFP 1.524 1.580 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
AlCl Aluminum monochloride rAlCl 2.130 2.186 0.056
BN boron nitride rBN 1.325 1.270 -0.055
BN boron nitride rBN 1.325 1.270 -0.055
SF4 Sulfur tetrafluoride rSF 1.545 1.600 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
F2SO Thionyl Fluoride rFS 1.585 1.640 0.055
SiF4 Silicon tetrafluoride rSiF 1.554 1.608 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.054
SiH3F monofluorosilane rSiF 1.595 1.648 0.054
H2SO4 Sulfuric acid rSO 1.574 1.627 0.053
HClO4 perchloric acid rOCl 1.641 1.693 0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
137 molecules.