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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 SVWN/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
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
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 1.505 0.416
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
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
Ar2 Argon dimer rArAr 3.758 3.402 -0.356
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
C3H3NO Oxazole rCH 1.075 1.379 0.304
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
C4H8O2 Ethyl acetate rCO 1.203 1.490 0.287
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.110 2.397 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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
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
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
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
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaH Calcium monohydride rHCa 2.003 2.115 0.113
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
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
CO Carbon monoxide rCO 1.128 1.215 0.086
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
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
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.478 -0.072
C2 Carbon diatomic rCC 1.243 1.313 0.070
CHCCH2CH3 1-Butyne rCC 1.457 1.520 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
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
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
NaF sodium fluoride rNaF 1.926 1.868 -0.058
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
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
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
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
BN boron nitride rBN 1.325 1.273 -0.052
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
106 molecules.