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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 PBEPBE/cc-pVTZ

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 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.097 -0.443
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.099 -0.397
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.389
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
Al2 Aluminum diatomic rAlAl 2.701 3.080 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C4H8O2 1,3-Dioxane rCH 1.095 1.413 0.318
C3H3NO Oxazole rCH 1.075 1.392 0.317
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
Be2 Beryllium diatomic rBeBe 2.460 2.148 -0.312
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
Ne2 Neon dimer rNeNe 3.100 2.796 -0.304
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.525 0.300
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
B2 Boron diatomic rBB 1.590 1.373 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
Ar2 Argon dimer rArAr 3.758 3.960 0.202
Si2 Silicon diatomic rSiSi 2.246 2.069 -0.177
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
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
CH3CH2O Ethoxy radical rCC 1.521 1.351 -0.170
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
Ne2+ Neon dimer cation rNeNe 1.765 1.931 0.166
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
ClNO2 Nitryl chloride rNCl 1.840 1.941 0.101
C12H8 biphenylene rCC 1.524 1.426 -0.098
C12H8 biphenylene rCC 1.524 1.426 -0.098
ClFO3 Perchloryl fluoride rFCl 1.598 1.696 0.098
C3H3NO Oxazole rCN 1.395 1.299 -0.097
He2+ helium dimer cation rHeHe 1.081 1.176 0.095
CO Carbon monoxide rCO 1.128 1.214 0.086
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.687 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
SiP Silicon monophosphide rSiP 2.078 1.997 -0.080
N2O4 Dinitrogen tetroxide rNN 1.782 1.859 0.077
HClO4 perchloric acid rOCl 1.641 1.716 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
Si2 Silicon diatomic rSiSi 2.246 2.175 -0.071
C2 Carbon diatomic rCC 1.243 1.314 0.071
C2 Carbon diatomic rCC 1.243 1.314 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CH3NO3 Methyl nitrate rNO 1.402 1.464 0.062
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.775 0.062
NaOH sodium hydroxide rNaO 1.950 2.011 0.061
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
SO2F2 Sulfuryl fluoride rFS 1.530 1.591 0.061
MgOH magnesium hydroxide rMgO 1.767 1.828 0.061
MgOH magnesium hydroxide rMgO 1.767 1.828 0.061
ClS2 Sulfur chloride rSCl 2.071 2.131 0.060
SOCl2 thionyl chloride rSCl 2.076 2.136 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.597 0.058
H2SO4 Sulfuric acid rSO 1.574 1.631 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
HPO HPO rPH 1.433 1.490 0.057
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.469 0.055
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.836 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
CH3ONO Methyl nitrite rNO 1.398 1.451 0.053
CH3OCl methyl hypochlorite rOCl 1.674 1.727 0.053
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
HClO4 perchloric acid rOCl 1.404 1.457 0.053
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
SF4 Sulfur tetrafluoride rSF 1.545 1.597 0.052
CH3O Methoxy radical rCO 1.405 1.353 -0.052
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.855 0.052
TiH Titanium monohydride rHTi 1.785 1.733 -0.052
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.458 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
133 molecules.