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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 HF/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
H2ONH3 Water Ammonia Dimer rNH 2.983 2.152 -0.831
HNCS Isothiocyanic acid rCS 1.567 1.170 -0.396
HNCS Isothiocyanic acid rCN 1.207 1.576 0.369
CH3SO2NH2 methanesulfonamide rCN 1.207 1.637 0.430
FNO Nitrosyl fluoride rNF 1.512 1.391 -0.121
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO2 Nitryl fluoride rNF 1.467 1.340 -0.127
N2O4 Dinitrogen tetroxide rNN 1.782 1.592 -0.190
N2O3 Dinitrogen trioxide rNO 1.142 3.226 2.084
N2O3 Dinitrogen trioxide rNO 1.202 2.368 1.166
N2O3 Dinitrogen trioxide rNN 1.864 1.116 -0.748
N2O3 Dinitrogen trioxide rNO 1.217 1.602 0.385
VO Vanadium monoxide rVO 1.589 1.747 0.157
GaP Gallium monophosphide rPGa 2.450 2.311 -0.139
Ne2 Neon dimer rNeNe 3.100 3.645 0.545
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Ar2 Argon dimer rArAr 3.758 5.294 1.536
CuH Copper monohydride rCuH 1.463 1.570 0.108
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
Be2 Beryllium diatomic rBeBe 2.460 6.921 4.461
AlP Aluminum monophosphide rAlP 2.220 2.118 -0.102
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
Mg2 Magnesium diatomic rMgMg 3.891 7.459 3.569
Al2 Aluminum diatomic rAlAl 2.701 2.549 -0.152
ONNO NO dimer rNN 2.236 1.517 -0.719
29 molecules.