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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.318 -107.182
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.104 -0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.107 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.420 0.333
C3H3NO Oxazole rCH 1.075 1.396 0.321
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
Be2 Beryllium diatomic rBeBe 2.460 2.159 -0.301
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.320 0.280
Ar2 Argon dimer rArAr 3.758 3.997 0.239
ClF3 Chlorine trifluoride rFCl 1.597 1.795 0.198
ClF3 Chlorine trifluoride rFCl 1.597 1.795 0.198
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
GaP Gallium monophosphide rPGa 2.110 2.264 0.154
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
Ne2+ Neon dimer cation rNeNe 1.765 1.916 0.151
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.736 0.133
C5H8O Cyclopentanone rCH 1.095 1.223 0.128
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
F2SO Thionyl Fluoride rFS 1.585 1.689 0.103
ClF3 Chlorine trifluoride rFCl 1.697 1.795 0.098
ClF3 Chlorine trifluoride rFCl 1.697 1.795 0.098
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.636 0.097
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.810 0.097
C3H3NO Oxazole rCN 1.395 1.306 -0.090
ClF3 Chlorine trifluoride rFCl 1.597 1.686 0.089
ClF3 Chlorine trifluoride rFCl 1.597 1.686 0.089
C12H8 biphenylene rCC 1.524 1.438 -0.086
C2 Carbon diatomic rCC 1.243 1.327 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
SiF3 Silicon trifluoride radical rFSi 1.565 1.649 0.084
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.112 0.082
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.677 0.081
AlCl Aluminum monochloride rAlCl 2.130 2.210 0.080
SiF silicon monofluoride rSiF 1.604 1.684 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.775 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.775 0.079
SiF+ silicon monofluoride cation rFSi 1.527 1.604 0.077
C12H8 biphenylene rCC 1.432 1.508 0.076
SF5Cl sulfur chloropentafluoride rFS 1.576 1.649 0.073
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.477 0.072
SO2 Sulfur dioxide rSO 1.432 1.504 0.071
Li2 Lithium diatomic rLiLi 2.673 2.742 0.069
GaAs Gallium arsenide rGaAs 2.530 2.599 0.069
B2 Boron diatomic rBB 1.590 1.658 0.068
GaAs Gallium arsenide rGaAs 2.530 2.597 0.067
SF Monosulfur monofluoride rSF 1.599 1.664 0.065
F2SO Thionyl Fluoride rOS 1.413 1.477 0.065
GaCl Gallium monochloride rClGa 2.202 2.266 0.064
SO Sulfur monoxide rSO 1.481 1.543 0.062
SO Sulfur monoxide rSO 1.481 1.543 0.062
FNO2 Nitryl fluoride rNF 1.467 1.529 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.087 0.061
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.468 0.059
AsF Arsenic monofluoride rFAs 1.736 1.795 0.059
SiH2Cl2 dichlorosilane rSiCl 2.033 2.091 0.058
GeF+ Germanium monofluoride cation rFGe 1.665 1.723 0.057
PO Phosphorus monoxide rPO 1.476 1.533 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.069 0.055
GaF Gallium monofluoride rFGa 1.774 1.830 0.055
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.055
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
SiC silicon monocarbide rCSi 1.722 1.668 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
AsCl3 Arsenous trichloride rClAs 2.166 2.217 0.052
HCNO fulminic acid rHC 1.027 1.078 0.051
112 molecules.