return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 HF/6-311G*

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
ZnS Zinc sulfide rSZn 2.046 2.213 0.167
HNCS Isothiocyanic acid rCS 1.567 1.168 -0.399
HNCS Isothiocyanic acid rCN 1.207 1.581 0.374
CH3SO2NH2 methanesulfonamide rCN 1.207 1.645 0.438
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
FNO Nitrosyl fluoride rNF 1.512 1.382 -0.130
FNO3 Fluorine nitrate rNO 1.507 1.387 -0.120
FNO2 Nitryl fluoride rNF 1.467 1.339 -0.128
N2O4 Dinitrogen tetroxide rNN 1.782 1.588 -0.194
N2O3 Dinitrogen trioxide rNN 1.864 1.590 -0.274
LiK Lithium Potassium rLiK 3.270 3.509 0.239
VO Vanadium monoxide rVO 1.589 1.701 0.112
NaK Sodium Potassium rNaK 3.589 3.690 0.101
FO Oxygen monofluoride rFO 1.354 6.757 5.402
GaP Gallium monophosphide rPGa 2.450 2.305 -0.145
LiO lithium oxide rLiO 1.688 1.584 -0.104
Ne2 Neon dimer rNeNe 3.100 2.894 -0.206
Cu2 Copper dimer rCuCu 2.220 2.374 0.154
NaLi lithium sodium rLiNa 2.889 3.001 0.112
Ar2 Argon dimer rArAr 3.758 4.920 1.162
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
Be2 Beryllium diatomic rBeBe 2.460 6.389 3.929
FO2 Dioxygen monofluoride rFO 1.649 3.124 1.475
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
Na2 Sodium diatomic rNaNa 3.079 3.194 0.116
K2 Potassium dimer rKK 3.905 4.198 0.293
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
Al2 Aluminum diatomic rAlAl 2.701 2.533 -0.168
33 molecules.