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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 PBEPBEultrafine/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
H2ONH3 Water Ammonia Dimer rNH 2.983 1.879 -1.104
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.544 0.453
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
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 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.419 0.332
Ar2 Argon dimer rArAr 3.758 4.081 0.323
C3H3NO Oxazole rCH 1.075 1.396 0.321
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
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 1.792 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.196
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
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
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.400 2.234 -0.166
AlP Aluminum monophosphide rAlP 2.400 2.234 -0.166
AlP Aluminum monophosphide rAlP 2.400 2.234 -0.166
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
C5H8O Cyclopentanone rCH 1.095 1.224 0.129
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.725 0.122
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
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
C12H8 biphenylene rCC 1.524 1.431 -0.093
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.803 0.090
C3H3NO Oxazole rCN 1.395 1.305 -0.090
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.683 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.623 0.084
C2 Carbon diatomic rCC 1.243 1.322 0.080
C12H8 biphenylene rCC 1.432 1.509 0.077
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.662 0.066
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
FNO2 Nitryl fluoride rNF 1.467 1.529 0.062
B2 Boron diatomic rBB 1.590 1.651 0.061
SiF3 Silicon trifluoride radical rFSi 1.565 1.626 0.061
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.465 0.060
GeF+ Germanium monofluoride cation rFGe 1.665 1.723 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.056
SiF+ silicon monofluoride cation rFSi 1.527 1.582 0.055
SF Monosulfur monofluoride rSF 1.599 1.653 0.054
SO2 Sulfur dioxide rSO 1.432 1.485 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
B2 Boron diatomic rBB 1.590 1.539 -0.051
84 molecules.