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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 TPSSh/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.309 -107.191
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
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 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
Mg2 Magnesium diatomic rMgMg 3.891 3.551 -0.339
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
Ar2 Argon dimer rArAr 3.758 4.080 0.322
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
C3H3NO Oxazole rCH 1.075 1.389 0.314
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
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 2.083 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
C3H3NO Oxazole rCN 1.395 1.291 -0.104
Ne2+ Neon dimer cation rNeNe 1.765 1.849 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
C2 Carbon diatomic rCC 1.243 1.308 0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.647 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
BN boron nitride rBN 1.325 1.270 -0.055
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.655 0.052
72 molecules.