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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
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 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
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 1.095 -0.401
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.314
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.384 0.309
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.276 0.236
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
Ar2 Argon dimer rArAr 3.758 3.929 0.171
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
CaH Calcium monohydride rHCa 2.003 2.118 0.115
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
K2 Potassium dimer rKK 3.905 4.013 0.108
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
C3H3NO Oxazole rCN 1.395 1.290 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C12H8 biphenylene rCC 1.432 1.502 0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
C2 Carbon diatomic rCC 1.243 1.309 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
Be2 Beryllium diatomic rBeBe 2.460 2.520 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
BN boron nitride rBN 1.325 1.269 -0.056
B2 Boron diatomic rBB 1.590 1.643 0.053
78 molecules.