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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.320 -107.180
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 1.091 -0.449
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 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
Ar2 Argon dimer rArAr 3.758 4.139 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
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 1.391 0.316
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
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 2.084 -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
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
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 2.083 -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 1.215 0.120
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
C12H8 biphenylene rCC 1.524 1.423 -0.101
C3H3NO Oxazole rCN 1.395 1.296 -0.100
Be2 Beryllium diatomic rBeBe 2.460 2.556 0.096
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C12H8 biphenylene rCC 1.432 1.507 0.075
C2 Carbon diatomic rCC 1.243 1.316 0.074
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.673 0.070
B2 Boron diatomic rBB 1.590 1.522 -0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
SiC silicon monocarbide rCSi 1.722 1.661 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
72 molecules.