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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.293 -107.207
C5H8 1,4-Pentadiene rCH 1.110 5.605 4.495
C5H8 1,4-Pentadiene rCC 1.511 4.765 3.254
C5H8 1,4-Pentadiene rCC 1.339 3.563 2.224
CH3CH(NH2)COOH Alanine rCN 1.471 3.422 1.951
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
Ne2 Neon dimer rNeNe 3.100 2.449 -0.651
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(NH2)COOH Alanine rCC 1.509 0.975 -0.534
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
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 1.101 -0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Mg2 Magnesium diatomic rMgMg 3.891 3.479 -0.412
Mg2 Magnesium diatomic rMgMg 3.891 3.479 -0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.070 0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
CH3CH(NH2)COOH Alanine rCC 1.544 1.909 0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
CH3CH(NH2)COOH Alanine rCO 1.192 1.540 0.348
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C3H3NO Oxazole rCH 1.075 1.393 0.318
C4H8O2 1,3-Dioxane rCH 1.095 1.411 0.316
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.513 0.310
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
Be2 Beryllium diatomic rBeBe 2.460 2.162 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
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 1.524 -0.272
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
GaP Gallium monophosphide rPGa 2.450 2.227 -0.223
GaP Gallium monophosphide rPGa 2.450 2.227 -0.223
GaP Gallium monophosphide rPGa 2.450 2.227 -0.223
GaP Gallium monophosphide rPGa 2.450 2.227 -0.223
Cu2 Copper dimer rCuCu 2.220 2.003 -0.216
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
B2 Boron diatomic rBB 1.590 1.379 -0.211
Si2 Silicon diatomic rSiSi 2.246 2.067 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
CH3CH2O Ethoxy radical rCC 1.521 1.352 -0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
CH3CH(NH2)COOH Alanine rCO 1.347 1.212 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
Ne2+ Neon dimer cation rNeNe 1.765 1.888 0.123
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
GaP Gallium monophosphide rPGa 2.110 2.227 0.117
GaP Gallium monophosphide rPGa 2.110 2.227 0.117
GaP Gallium monophosphide rPGa 2.110 2.227 0.117
GaP Gallium monophosphide rPGa 2.110 2.227 0.117
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
CuCl Copper monochloride rCuCl 2.051 1.944 -0.107
LiK Lithium Potassium rLiK 3.270 3.376 0.106
CuO Copper Monoxide rCuO 1.724 1.622 -0.103
ClNO2 Nitryl chloride rNCl 1.840 1.938 0.098
K2 Potassium dimer rKK 3.905 4.003 0.098
CaH Calcium monohydride rHCa 2.003 2.098 0.096
CaH Calcium monohydride rHCa 2.003 2.098 0.096
He2+ helium dimer cation rHeHe 1.081 1.176 0.095
CuF Copper monofluoride rCuF 1.745 1.651 -0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
C3H3NO Oxazole rCN 1.395 1.302 -0.093
CO Carbon monoxide rCO 1.128 1.219 0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
SiP Silicon monophosphide rSiP 2.078 1.996 -0.081
C2 Carbon diatomic rCC 1.243 1.321 0.078
C2 Carbon diatomic rCC 1.243 1.321 0.078
CaCl calcium monochloride rClCa 2.437 2.514 0.077
C12H8 biphenylene rCC 1.432 1.507 0.075
ClFO3 Perchloryl fluoride rFCl 1.598 1.673 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.675 0.072
SiC silicon monocarbide rCSi 1.722 1.652 -0.070
SiC silicon monocarbide rCSi 1.722 1.652 -0.070
BHCl2 Borane, dichloro- rBH 1.130 1.194 0.064
N2O3 Dinitrogen trioxide rNN 1.864 1.927 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
N2O4 Dinitrogen tetroxide rNN 1.782 1.843 0.061
HCO Formyl radical rCH 1.080 1.140 0.060
HCO Formyl radical rCH 1.080 1.140 0.060
HClO4 perchloric acid rOCl 1.641 1.701 0.060
NaK Sodium Potassium rNaK 3.589 3.531 -0.058
CHF2Cl difluorochloromethane rCCl 1.747 1.804 0.057
HPO HPO rPH 1.433 1.490 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
B2 Boron diatomic rBB 1.590 1.536 -0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
ZnS Zinc sulfide rSZn 2.046 1.993 -0.054
MgOH magnesium hydroxide rMgO 1.767 1.821 0.054
MgOH magnesium hydroxide rMgO 1.767 1.821 0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
CH3O Methoxy radical rCO 1.405 1.353 -0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
SOCl2 thionyl chloride rSCl 2.076 2.127 0.051
CH3OCl methyl hypochlorite rOCl 1.674 1.725 0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.107 0.050
134 molecules.