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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.294 -107.206
H2ONH3 Water Ammonia Dimer rNH 2.983 1.912 -1.071
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.097 -0.443
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.099 -0.397
Mg2 Magnesium diatomic rMgMg 3.891 3.503 -0.387
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 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
C3H3NO Oxazole rCH 1.075 1.392 0.317
Be2 Beryllium diatomic rBeBe 2.460 2.147 -0.313
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
AlP Aluminum monophosphide rAlP 2.400 2.092 -0.308
AlP Aluminum monophosphide rAlP 2.400 2.092 -0.308
AlP Aluminum monophosphide rAlP 2.400 2.092 -0.308
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
Ar2 Argon dimer rArAr 3.758 4.000 0.242
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.092 -0.168
AlP Aluminum monophosphide rAlP 2.260 2.092 -0.168
AlP Aluminum monophosphide rAlP 2.260 2.092 -0.168
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
Ne2+ Neon dimer cation rNeNe 1.765 1.917 0.152
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.099 -0.141
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
C12H8 biphenylene rCC 1.524 1.426 -0.098
C3H3NO Oxazole rCN 1.395 1.299 -0.097
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.690 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.102 0.072
C2 Carbon diatomic rCC 1.243 1.313 0.071
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.783 0.070
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
F2SO Thionyl Fluoride rFS 1.585 1.646 0.060
FNO2 Nitryl fluoride rNF 1.467 1.527 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.598 0.059
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.647 0.051
92 molecules.