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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
Ne2 Neon dimer rNeNe 3.100 2.492 -0.608
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.544 0.453
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.524 0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
Al2 Aluminum diatomic rAlAl 2.701 3.084 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
C4H8O2 1,3-Dioxane rCH 1.095 1.415 0.320
C3H3NO Oxazole rCH 1.075 1.394 0.319
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
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
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.529 0.304
Be2 Beryllium diatomic rBeBe 2.460 2.163 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.525 -0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.297 0.257
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
Cu2 Copper dimer rCuCu 2.220 2.009 -0.211
B2 Boron diatomic rBB 1.590 1.384 -0.206
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
He2+ helium dimer cation rHeHe 1.081 1.269 0.188
ONNO NO dimer rNN 2.236 2.054 -0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
Si2 Silicon diatomic rSiSi 2.246 2.071 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
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
CH3CH2O Ethoxy radical rCC 1.521 1.359 -0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
CaH Calcium monohydride rHCa 2.003 2.134 0.132
CaH Calcium monohydride rHCa 2.003 2.134 0.132
CaCl calcium monochloride rClCa 2.437 2.566 0.129
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 1.220 0.125
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
Ne2+ Neon dimer cation rNeNe 1.765 1.886 0.121
LiK Lithium Potassium rLiK 3.270 3.389 0.119
ClNO2 Nitryl chloride rNCl 1.840 1.954 0.114
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
Ar2 Argon dimer rArAr 3.758 3.863 0.105
HClO4 perchloric acid rOCl 1.641 1.742 0.101
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.703 0.100
K2 Potassium dimer rKK 3.905 4.005 0.099
CuO Copper Monoxide rCuO 1.724 1.625 -0.099
AlN Aluminum nitride rNAl 1.786 1.688 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
CO Carbon monoxide rCO 1.128 1.225 0.096
C12H8 biphenylene rCC 1.524 1.431 -0.093
C12H8 biphenylene rCC 1.524 1.431 -0.093
C3H3NO Oxazole rCN 1.395 1.304 -0.091
ClS2 Sulfur chloride rSCl 2.071 2.161 0.090
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.118 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
BrF5 bromine pentafluoride rFBr 1.689 1.773 0.084
CuF Copper monofluoride rCuF 1.745 1.661 -0.084
SOCl2 thionyl chloride rSCl 2.076 2.159 0.083
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.618 0.079
Li2 Lithium diatomic rLiLi 2.673 2.751 0.078
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
CaF Calcium monofluoride rFCa 1.967 2.044 0.077
C12H8 biphenylene rCC 1.432 1.509 0.077
C12H8 biphenylene rCC 1.432 1.508 0.076
CH3OCl methyl hypochlorite rOCl 1.674 1.750 0.076
SO2F2 Sulfuryl fluoride rFS 1.530 1.606 0.076
HClO4 perchloric acid rOCl 1.404 1.480 0.076
H2SO4 Sulfuric acid rSO 1.574 1.650 0.076
SiP Silicon monophosphide rSiP 2.078 2.003 -0.074
MgOH magnesium hydroxide rMgO 1.767 1.840 0.073
MgOH magnesium hydroxide rMgO 1.767 1.840 0.073
OClO Chlorine dioxide rClO 1.470 1.541 0.071
OClO Chlorine dioxide rClO 1.470 1.541 0.071
BrF3 Bromine trifluoride rFBr 1.721 1.791 0.070
N2O3 Dinitrogen trioxide rNN 1.864 1.934 0.070
ClFO3 Perchloryl fluoride rClO 1.400 1.469 0.069
SF4 Sulfur tetrafluoride rSF 1.545 1.614 0.069
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
Si2 Silicon diatomic rSiSi 2.246 2.181 -0.065
N2O4 Dinitrogen tetroxide rNN 1.782 1.847 0.065
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.468 0.063
F2SO Thionyl Fluoride rFS 1.585 1.647 0.062
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.842 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
KCl Potassium Chloride rKCl 2.667 2.727 0.060
H2S Hydrogen sulfide rSH 1.336 1.395 0.060
CH2BrF Methane, bromofluoro- rCBr 1.915 1.973 0.058
CHF2Cl difluorochloromethane rCCl 1.747 1.805 0.058
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.861 0.058
CuCl Copper monochloride rCuCl 2.051 1.994 -0.058
B2 Boron diatomic rBB 1.590 1.647 0.057
NaOH sodium hydroxide rNaO 1.950 2.007 0.057
HPO HPO rPH 1.433 1.490 0.057
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
Cl2+ chlorine diatomic cation rClCl 1.892 1.948 0.056
CH3NO3 Methyl nitrate rNO 1.402 1.458 0.056
Cl3PO Phosphoryl chloride rPCl 1.989 2.044 0.055
HClO4 perchloric acid rOCl 1.414 1.469 0.055
PCl5 Phosphorus pentachloride rPCl 2.020 2.075 0.055
HN3 hydrogen azide rNH 0.975 1.030 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
SF6 Sulfur Hexafluoride rSF 1.561 1.616 0.055
PF+ phosphorus monofluoride cation rFP 1.500 1.555 0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.525 -0.055
SO3 Sulfur trioxide rSO 1.418 1.471 0.054
GeF+ Germanium monofluoride cation rFGe 1.665 1.719 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
PO- phosphorus monoxide anion rOP 1.540 1.594 0.054
SSO Disulfur monoxide rSS 1.884 1.937 0.053
CCl2 dichloromethylene rCCl 1.711 1.764 0.053
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
PCl5 Phosphorus pentachloride rPCl 2.124 2.176 0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
C2H6O2S Dimethyl sulfone rSO 1.431 1.483 0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
PCl3 Phosphorus trichloride rPCl 2.043 2.095 0.052
BrF5 bromine pentafluoride rFBr 1.774 1.826 0.052
Cl2O Dichlorine monoxide rClO 1.696 1.747 0.051
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.465 0.051
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
F3PO Phosphoryl fluoride rFP 1.524 1.575 0.051
SF2 sulfur difluoride rSF 1.587 1.638 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
181 molecules.