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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.293 -107.207
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
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 1.523 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 1.098 -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 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.392 0.317
Be2 Beryllium diatomic rBeBe 2.460 2.148 -0.312
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.525 0.300
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
Ar2 Argon dimer rArAr 3.758 3.947 0.189
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
Ne2+ Neon dimer cation rNeNe 1.765 1.933 0.168
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
C12H8 biphenylene rCC 1.524 1.426 -0.098
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 1.687 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
C12H8 biphenylene rCC 1.432 1.507 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
C2 Carbon diatomic rCC 1.243 1.314 0.071
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.774 0.061
B2 Boron diatomic rBB 1.590 1.531 -0.059
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.597 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.057
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.458 0.051
87 molecules.