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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 PBE1PBE/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
Ar2 Argon dimer rArAr 3.758 4.014 0.256
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.151
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.151
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
CaH Calcium monohydride rHCa 2.003 2.116 0.113
K2 Potassium dimer rKK 3.905 4.013 0.108
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
Li2 Lithium diatomic rLiLi 2.673 2.755 0.082
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
GaCl3 Gallium trichloride rClGa 2.180 2.109 -0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
C2 Carbon diatomic rCC 1.243 1.309 0.067
B2 Boron diatomic rBB 1.590 1.526 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
B2 Boron diatomic rBB 1.590 1.647 0.057
BN boron nitride rBN 1.325 1.269 -0.056
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.655 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.816 0.051
81 molecules.