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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
VO Vanadium monoxide rVO 1.589 0.732 -0.857
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
C3H3NO Oxazole rCH 1.075 1.391 0.316
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
Si2 Silicon diatomic rSiSi 2.246 2.079 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
Ar2 Argon dimer rArAr 3.758 3.886 0.128
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
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
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
46 molecules.