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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 CCD/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.378 1.918
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
Mg2 Magnesium diatomic rMgMg 3.891 4.479 0.589
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
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
C3H3NO Oxazole rCH 1.075 1.391 0.316
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
Al2 Aluminum diatomic rAlAl 2.701 2.969 0.268
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
Si2 Silicon diatomic rSiSi 2.246 2.079 -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 2.400 2.233 -0.167
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
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
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Ar2 Argon dimer rArAr 3.758 3.886 0.128
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
C3H3NO Oxazole rCN 1.395 1.286 -0.109
AlN Aluminum nitride rNAl 1.786 1.687 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
BC boron monocarbide rBC 1.491 1.394 -0.098
SiP Silicon monophosphide rSiP 2.078 1.990 -0.088
VO Vanadium monoxide rVO 1.589 1.513 -0.076
ScF Scandium monofluoride rFSc 1.788 1.863 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
SiP Silicon monophosphide rSiP 2.078 2.005 -0.073
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
C2 Carbon diatomic rCC 1.243 1.308 0.065
C2 Carbon diatomic rCC 1.243 1.308 0.065
NaF sodium fluoride rNaF 1.926 1.989 0.063
SiC silicon monocarbide rCSi 1.722 1.663 -0.059
SiC silicon monocarbide rCSi 1.722 1.663 -0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
FNO2 Nitryl fluoride rNF 1.467 1.415 -0.052
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
81 molecules.