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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.528 0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
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 1.400 0.313
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
Mg2 Magnesium diatomic rMgMg 3.891 3.585 -0.305
C4H8O2 Ethyl acetate rCO 1.203 1.498 0.295
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
Ar2 Argon dimer rArAr 3.758 4.021 0.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
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 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
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
ClF3 Chlorine trifluoride rFCl 1.597 1.728 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.728 0.131
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C12H8 biphenylene rCC 1.524 1.414 -0.110
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
B2 Boron diatomic rBB 1.590 1.518 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.527 0.070
C12H8 biphenylene rCC 1.432 1.500 0.068
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
BN boron nitride rBN 1.325 1.263 -0.062
C2 Carbon diatomic rCC 1.243 1.302 0.059
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.641 0.051
72 molecules.