return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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/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
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
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
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 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.299 0.259
Ne2+ Neon dimer cation rNeNe 1.765 1.972 0.207
Ar2 Argon dimer rArAr 3.758 3.965 0.207
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
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 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
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
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.101 -0.139
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.737 0.134
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
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
C3H3NO Oxazole rCN 1.395 1.299 -0.096
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.124 0.094
ClF3 Chlorine trifluoride rFCl 1.597 1.688 0.092
ClF3 Chlorine trifluoride rFCl 1.597 1.688 0.092
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.626 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.085
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
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 1.471 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.628 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
SiC silicon monocarbide rCSi 1.722 1.661 -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 2.587 0.057
SiF silicon monofluoride rSiF 1.604 1.660 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
CH2BrF Methane, bromofluoro- rCBr 1.915 1.969 0.054
B2 Boron diatomic rBB 1.590 1.644 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SiF+ silicon monofluoride cation rFSi 1.527 1.580 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SF Monosulfur monofluoride rSF 1.599 1.651 0.052
100 molecules.