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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 MP4/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FO2 Dioxygen monofluoride rFO 1.649 2.683 1.034
VO Vanadium monoxide rVO 1.589 0.725 -0.864
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
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 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
C3H3NO Oxazole rCH 1.075 1.397 0.322
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
Ar2 Argon dimer rArAr 3.758 4.062 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
Ne2 Neon dimer rNeNe 3.100 2.976 -0.124
Be2 Beryllium diatomic rBeBe 2.460 2.568 0.108
B2 Boron diatomic rBB 1.590 1.485 -0.105
N2O3 Dinitrogen trioxide rNN 1.864 1.968 0.104
C3H3NO Oxazole rCN 1.395 1.300 -0.096
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
ScO Scandium monoxide rOSc 1.668 1.761 0.093
C2 Carbon diatomic rCC 1.243 1.325 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
FNO3 Fluorine nitrate rNO 1.507 1.584 0.077
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.075
SiP Silicon monophosphide rSiP 2.078 2.006 -0.072
AsN Arsenic mononitride rNAs 1.618 1.688 0.070
NaLi lithium sodium rLiNa 2.889 2.958 0.069
BeO beryllium oxide rBeO 1.331 1.400 0.069
BeO beryllium oxide rBeO 1.331 1.400 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.111 -0.069
Mg2 Magnesium diatomic rMgMg 3.891 3.957 0.067
Mg2 Magnesium diatomic rMgMg 3.891 3.957 0.066
SiP Silicon monophosphide rSiP 2.078 2.014 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
PS phosphorus sulfide rPS 1.900 1.838 -0.062
ClNO Nitrosyl chloride rNCl 1.975 2.037 0.062
ScF Scandium monofluoride rFSc 1.788 1.849 0.061
NaF sodium fluoride rNaF 1.926 1.985 0.059
BrNO Nitrosyl bromide rNBr 2.140 2.199 0.059
NaF sodium fluoride rNaF 1.926 1.985 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
CO Carbon monoxide rCO 1.128 1.179 0.051
NS+ nitrogen sulfide cation rNS 1.440 1.490 0.050
57 molecules.