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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 LSDA/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
H2ONH3 Water Ammonia Dimer rNH 2.983 1.763 -1.220
Ne2 Neon dimer rNeNe 3.100 2.341 -0.759
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
CH3CH2SH ethanethiol rCH 1.095 1.816 0.721
C3H6O 2-Propen-1-ol rOH 0.960 1.482 0.522
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.521 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH3CH2SH ethanethiol rCH 1.089 1.507 0.418
C4H6O2 2,3-Butanedione rCH 1.114 1.532 0.418
CH3CH2SH ethanethiol rCH 1.089 1.505 0.416
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH3CH2SH ethanethiol rCH 1.092 1.507 0.415
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.509 0.396
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
ONNO NO dimer rNN 2.236 1.859 -0.377
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.480 0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
Ar2 Argon dimer rArAr 3.758 3.402 -0.356
Al2 Aluminum diatomic rAlAl 2.701 3.045 0.343
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
CH3CH2SH ethanethiol rCS 1.820 1.507 -0.313
C3H3NO Oxazole rCH 1.075 1.379 0.304
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
C4H8O2 1,3-Dioxane rCH 1.095 1.392 0.297
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
C4H8O2 Ethyl acetate rCO 1.203 1.490 0.287
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
Al2 Aluminum diatomic rAlAl 2.701 2.466 -0.235
Al2 Aluminum diatomic rAlAl 2.701 2.466 -0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
B2 Boron diatomic rBB 1.590 1.379 -0.211
CH3CH2O Ethoxy radical rCC 1.521 1.324 -0.197
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
CuO Copper Monoxide rCuO 1.724 1.596 -0.129
AlN Aluminum nitride rNAl 1.786 1.667 -0.119
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaH Calcium monohydride rHCa 2.003 2.115 0.113
CaH Calcium monohydride rHCa 2.003 2.115 0.113
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
CuCl Copper monochloride rCuCl 2.051 1.946 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
C3H3NO Oxazole rCN 1.395 1.293 -0.103
SiP Silicon monophosphide rSiP 2.078 1.986 -0.092
CaCl calcium monochloride rClCa 2.437 2.525 0.088
CO Carbon monoxide rCO 1.128 1.215 0.086
Na2Cl2 Disodium dichloride rNaCl 2.584 2.501 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
SiC silicon monocarbide rCSi 1.722 1.642 -0.079
SiC silicon monocarbide rCSi 1.722 1.642 -0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
CH3O Methoxy radical rCO 1.405 1.327 -0.078
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.478 -0.072
C2 Carbon diatomic rCC 1.243 1.313 0.070
C2 Carbon diatomic rCC 1.243 1.313 0.070
CuH Copper monohydride rHCu 1.463 1.395 -0.068
CuH Copper monohydride rHCu 1.463 1.395 -0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.509 -0.067
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.864 -0.066
ZnS Zinc sulfide rSZn 2.046 1.981 -0.065
CHCCH2CH3 1-Butyne rCC 1.457 1.520 0.063
ClFO3 Perchloryl fluoride rFCl 1.598 1.661 0.063
TiCl Titanium Monochloride rClTi 2.265 2.203 -0.062
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
HCO Formyl radical rCH 1.080 1.141 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
C12H8 biphenylene rCC 1.432 1.493 0.061
C12H8 biphenylene rCC 1.432 1.493 0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Be2 Beryllium diatomic rBeBe 2.460 2.400 -0.060
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.662 0.059
ScF Scandium monofluoride rFSc 1.788 1.729 -0.059
HPO HPO rPH 1.433 1.491 0.058
NaF sodium fluoride rNaF 1.926 1.868 -0.058
NaF sodium fluoride rNaF 1.926 1.868 -0.058
C6H5NH2 aniline rCN 1.431 1.374 -0.057
TiH Titanium monohydride rHTi 1.785 1.728 -0.057
GaO Gallium monoxide rOGa 1.743 1.687 -0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
NaBr Sodium Bromide rNaBr 2.502 2.446 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.485 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.497 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
ClNO2 Nitryl chloride rNCl 1.840 1.891 0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
163 molecules.