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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.291 -107.209
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
Be2 Beryllium diatomic rBeBe 2.460 2.038 -0.422
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
Mg2 Magnesium diatomic rMgMg 3.891 3.550 -0.341
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C3H3NO Oxazole rCH 1.075 1.392 0.317
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
AlP Aluminum monophosphide rAlP 2.400 2.098 -0.302
AlP Aluminum monophosphide rAlP 2.400 2.098 -0.302
AlP Aluminum monophosphide rAlP 2.400 2.098 -0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.312 0.272
Ar2 Argon dimer rArAr 3.758 3.992 0.234
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
ClF3 Chlorine trifluoride rFCl 1.597 1.782 0.186
ClF3 Chlorine trifluoride rFCl 1.597 1.782 0.186
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.098 -0.162
AlP Aluminum monophosphide rAlP 2.260 2.098 -0.162
AlP Aluminum monophosphide rAlP 2.260 2.098 -0.162
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.108 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.098 -0.122
AlP Aluminum monophosphide rAlP 2.220 2.098 -0.122
AlP Aluminum monophosphide rAlP 2.220 2.098 -0.122
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.708 0.105
C12H8 biphenylene rCC 1.524 1.426 -0.098
Ne2+ Neon dimer cation rNeNe 1.765 1.863 0.098
C3H3NO Oxazole rCN 1.395 1.299 -0.097
ClF3 Chlorine trifluoride rFCl 1.697 1.782 0.086
ClF3 Chlorine trifluoride rFCl 1.697 1.782 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
C2 Carbon diatomic rCC 1.243 1.321 0.078
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.616 0.077
ClF3 Chlorine trifluoride rFCl 1.597 1.673 0.077
ClF3 Chlorine trifluoride rFCl 1.597 1.673 0.077
C12H8 biphenylene rCC 1.432 1.508 0.076
SiF3 Silicon trifluoride radical rFSi 1.565 1.639 0.074
SiF+ silicon monofluoride cation rFSi 1.527 1.600 0.074
B2 Boron diatomic rBB 1.590 1.661 0.071
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.098 0.068
SiF silicon monofluoride rSiF 1.604 1.668 0.064
SiC silicon monocarbide rCSi 1.722 1.660 -0.061
AlCl Aluminum monochloride rAlCl 2.130 2.191 0.061
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.464 0.059
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.769 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.651 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
BrO Bromine monoxide rOBr 1.718 1.768 0.050
SF5Cl sulfur chloropentafluoride rFS 1.576 1.626 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.050
90 molecules.