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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 B2PLYP/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.321 -107.179
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Ar2 Argon dimer rArAr 3.758 4.247 0.489
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
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 1.500 0.389
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
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
GaP Gallium monophosphide rPGa 2.450 2.080 -0.370
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
C3H3NO Oxazole rCH 1.075 1.393 0.318
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.523 0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
GaP Gallium monophosphide rPGa 2.450 2.221 -0.229
GaP Gallium monophosphide rPGa 2.450 2.221 -0.229
GaP Gallium monophosphide rPGa 2.450 2.221 -0.229
GaP Gallium monophosphide rPGa 2.450 2.221 -0.229
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.250 2.080 -0.170
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.080 -0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
C5H8O Cyclopentanone rCH 1.095 1.219 0.124
GaP Gallium monophosphide rPGa 2.110 2.221 0.111
GaP Gallium monophosphide rPGa 2.110 2.221 0.111
GaP Gallium monophosphide rPGa 2.110 2.221 0.111
GaP Gallium monophosphide rPGa 2.110 2.221 0.111
C12H8 biphenylene rCC 1.524 1.424 -0.100
C3H3NO Oxazole rCN 1.395 1.298 -0.098
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.695 0.092
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
Be2 Beryllium diatomic rBeBe 2.460 2.538 0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
C2 Carbon diatomic rCC 1.243 1.312 0.069
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.782 0.069
B2 Boron diatomic rBB 1.590 1.525 -0.065
OClO Chlorine dioxide rClO 1.470 1.532 0.062
SiC silicon monocarbide rCSi 1.722 1.663 -0.059
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.595 0.056
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.085 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
MgOH magnesium hydroxide rMgO 1.767 1.818 0.051
GeF+ Germanium monofluoride cation rFGe 1.665 1.716 0.051
80 molecules.