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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/6-311G*

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 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
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 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
C3H3NO Oxazole rCH 1.075 1.393 0.317
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Ar2 Argon dimer rArAr 3.758 3.978 0.220
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
Ne2+ Neon dimer cation rNeNe 1.765 1.936 0.171
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.742 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.809 0.096
C12H8 biphenylene rCC 1.524 1.429 -0.095
C3H3NO Oxazole rCN 1.395 1.300 -0.095
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.623 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
IF Iodine monofluoride rFI 1.910 1.987 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
ICl Iodine monochloride rClI 2.321 2.388 0.067
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.662 0.066
GaAs Gallium arsenide rGaAs 2.530 2.589 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.464 0.057
CH2BrF Methane, bromofluoro- rCBr 1.915 1.972 0.057
IBr Iodine monobromide rBrI 2.469 2.526 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
B2 Boron diatomic rBB 1.590 1.645 0.055
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.459 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SiF3 Silicon trifluoride radical rFSi 1.565 1.618 0.053
AsF Arsenic monofluoride rFAs 1.736 1.789 0.053
SF Monosulfur monofluoride rSF 1.599 1.651 0.052
TiH Titanium monohydride rHTi 1.785 1.734 -0.051
FNO2 Nitryl fluoride rNF 1.467 1.517 0.050
87 molecules.