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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=FULL/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 1.834 0.739
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Ar2 Argon dimer rArAr 3.758 4.241 0.483
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 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -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 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.393 0.317
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
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
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
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
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 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
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
C5H8O Cyclopentanone rCH 1.095 1.219 0.124
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
C12H8 biphenylene rCC 1.524 1.424 -0.100
C3H3NO Oxazole rCN 1.395 1.297 -0.098
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.694 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C12H8 biphenylene rCC 1.432 1.508 0.076
Be2 Beryllium diatomic rBeBe 2.460 2.535 0.075
C2 Carbon diatomic rCC 1.243 1.317 0.074
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.781 0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
SiC silicon monocarbide rCSi 1.722 1.662 -0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.594 0.055
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.084 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
77 molecules.