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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
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
Ar2 Argon dimer rArAr 3.758 4.150 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C3H3NO Oxazole rCH 1.075 1.391 0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
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 2.224 -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 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
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 1.215 0.120
C12H8 biphenylene rCC 1.524 1.423 -0.101
C3H3NO Oxazole rCN 1.395 1.296 -0.099
Be2 Beryllium diatomic rBeBe 2.460 2.559 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
C2 Carbon diatomic rCC 1.243 1.318 0.075
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.675 0.072
B2 Boron diatomic rBB 1.590 1.523 -0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
SiC silicon monocarbide rCSi 1.722 1.662 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.591 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
72 molecules.