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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.307 -107.193
CH3CH2SH ethanethiol rCH 1.095 1.808 0.713
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
C3H6O 2-Propen-1-ol rOH 0.960 1.480 0.520
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.520 0.429
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 1.501 0.409
Ar2 Argon dimer rArAr 3.758 3.363 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.478 0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
AlP Aluminum monophosphide rAlP 2.400 2.062 -0.338
AlP Aluminum monophosphide rAlP 2.400 2.062 -0.338
AlP Aluminum monophosphide rAlP 2.400 2.062 -0.338
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
C3H3NO Oxazole rCH 1.075 1.377 0.302
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.386 0.299
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
CH3CH2SH ethanethiol rCC 1.528 1.808 0.280
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.248 0.208
AlP Aluminum monophosphide rAlP 2.400 2.195 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.195 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.195 -0.205
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
AlP Aluminum monophosphide rAlP 2.260 2.062 -0.198
AlP Aluminum monophosphide rAlP 2.260 2.062 -0.198
AlP Aluminum monophosphide rAlP 2.260 2.062 -0.198
Na2 Sodium diatomic rNaNa 3.079 2.899 -0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.065 -0.175
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
C3H3NO Oxazole rCN 1.395 1.291 -0.105
GaAs Gallium arsenide rGaAs 2.530 2.434 -0.096
GaAs Gallium arsenide rGaAs 2.530 2.435 -0.095
GaCl3 Gallium trichloride rClGa 2.180 2.089 -0.091
SiC silicon monocarbide rCSi 1.722 1.635 -0.087
K2 Potassium dimer rKK 3.905 3.824 -0.081
CO Carbon monoxide rCO 1.128 1.208 0.080
As4 Arsenic tetramer rAsAs 2.435 2.358 -0.077
CaH Calcium monohydride rHCa 2.003 2.079 0.077
TiCl Titanium Monochloride rClTi 2.265 2.188 -0.077
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.476 -0.074
Be2 Beryllium diatomic rBeBe 2.460 2.388 -0.072
C2 Carbon diatomic rCC 1.243 1.311 0.068
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
AlP Aluminum monophosphide rAlP 2.260 2.195 -0.065
AlP Aluminum monophosphide rAlP 2.260 2.195 -0.065
AlP Aluminum monophosphide rAlP 2.260 2.195 -0.065
B2 Boron diatomic rBB 1.590 1.526 -0.064
CHCCH2CH3 1-Butyne rCC 1.457 1.520 0.063
ScF Scandium monofluoride rFSc 1.788 1.727 -0.060
C12H8 biphenylene rCC 1.432 1.490 0.058
C12H8 biphenylene rCC 1.432 1.490 0.058
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
NaF sodium fluoride rNaF 1.926 1.869 -0.057
C4F6 perfluorobutadiene rCC 1.488 1.431 -0.057
TiH Titanium monohydride rHTi 1.785 1.729 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.376 -0.052
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
103 molecules.