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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 PBEPBE/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.316 -107.184
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.100 -0.396
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.417 0.330
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C3H3NO Oxazole rCH 1.075 1.393 0.318
Be2 Beryllium diatomic rBeBe 2.460 2.143 -0.317
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
AlP Aluminum monophosphide rAlP 2.400 2.095 -0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
Mg2 Magnesium diatomic rMgMg 3.891 3.591 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.299 0.259
Ar2 Argon dimer rArAr 3.758 3.967 0.209
Ne2+ Neon dimer cation rNeNe 1.765 1.970 0.205
ClF3 Chlorine trifluoride rFCl 1.597 1.801 0.204
ClF3 Chlorine trifluoride rFCl 1.597 1.801 0.204
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
CaH Calcium monohydride rHCa 2.003 2.184 0.181
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.095 -0.165
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.101 -0.139
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.737 0.134
LiK Lithium Potassium rLiK 3.270 3.400 0.130
HClO4 perchloric acid rOCl 1.641 1.767 0.126
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
Be2 Beryllium diatomic rBeBe 2.460 2.338 -0.122
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
K2 Potassium dimer rKK 3.905 4.011 0.106
ClF3 Chlorine trifluoride rFCl 1.697 1.801 0.104
ClF3 Chlorine trifluoride rFCl 1.697 1.801 0.104
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.817 0.104
C12H8 biphenylene rCC 1.524 1.427 -0.097
C12H8 biphenylene rCC 1.524 1.428 -0.096
C3H3NO Oxazole rCN 1.395 1.299 -0.096
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.124 0.094
SO2F2 Sulfuryl fluoride rFS 1.530 1.624 0.094
ClF3 Chlorine trifluoride rFCl 1.597 1.688 0.092
ClF3 Chlorine trifluoride rFCl 1.597 1.688 0.092
F2SO Thionyl Fluoride rFS 1.585 1.674 0.088
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.626 0.087
CO Carbon monoxide rCO 1.128 1.214 0.086
HClO4 perchloric acid rOCl 1.404 1.488 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
C12H8 biphenylene rCC 1.432 1.508 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.668 0.072
C2 Carbon diatomic rCC 1.243 1.313 0.071
FNO2 Nitryl fluoride rNF 1.467 1.536 0.069
SF5Cl sulfur chloropentafluoride rFS 1.576 1.640 0.064
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.469 0.064
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.470 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
HClO4 perchloric acid rOCl 1.414 1.477 0.063
SiF3 Silicon trifluoride radical rFSi 1.565 1.628 0.063
Li2 Lithium diatomic rLiLi 2.673 2.736 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
SiC silicon monocarbide rCSi 1.722 1.661 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
SO2 Sulfur dioxide rSO 1.432 1.490 0.058
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
SiF silicon monofluoride rSiF 1.604 1.660 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
B2 Boron diatomic rBB 1.590 1.644 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
CH2BrF Methane, bromofluoro- rCBr 1.915 1.969 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SiF+ silicon monofluoride cation rFSi 1.527 1.580 0.053
SF Monosulfur monofluoride rSF 1.599 1.652 0.053
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
F2SO Thionyl Fluoride rOS 1.413 1.464 0.052
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.076 0.050
105 molecules.