return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) 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 MP4/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.725 -0.864
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
C3H3NO Oxazole rCH 1.075 1.398 0.323
Be2 Beryllium diatomic rBeBe 2.460 2.567 0.107
ScO Scandium monoxide rOSc 1.668 1.767 0.098
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
C3H3NO Oxazole rCN 1.395 1.300 -0.095
C2 Carbon diatomic rCC 1.243 1.325 0.083
NaF sodium fluoride rNaF 1.926 2.006 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
ScF Scandium monofluoride rFSc 1.788 1.861 0.073
Mg2 Magnesium diatomic rMgMg 3.891 3.961 0.071
AsN Arsenic mononitride rNAs 1.618 1.688 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
BeO beryllium oxide rBeO 1.331 1.397 0.066
B2 Boron diatomic rBB 1.590 1.527 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
24 molecules.