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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/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.389 1.002 -0.387
CaO Calcium monoxide rOCa 1.822 2.030 0.208
HNCS Isothiocyanic acid rCS 1.567 1.171 -0.396
HNCS Isothiocyanic acid rCN 1.207 1.584 0.377
CH3SO2NH2 methanesulfonamide rCN 1.207 1.646 0.439
KCl Potassium Chloride rKCl 2.667 2.771 0.104
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO2 Nitryl fluoride rNF 1.467 1.344 -0.124
CaBr Calcium monobromide rCaBr 2.594 2.715 0.122
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
LiK Lithium Potassium rLiK 3.270 3.507 0.237
VO Vanadium monoxide rVO 1.589 1.719 0.129
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
Ne2 Neon dimer rNeNe 3.100 2.686 -0.414
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Ar2 Argon dimer rArAr 3.758 4.527 0.769
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CrH Chromium hydride rHCr 1.655 1.812 0.157
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Be2 Beryllium diatomic rBeBe 2.460 4.615 2.155
CaH Calcium monohydride rCaH 2.003 2.122 0.120
CaCl calcium monochloride rClCa 2.437 2.583 0.146
CaS Calcium sulfide rSCa 2.318 2.482 0.164
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
K2 Potassium dimer rKK 3.905 4.204 0.299
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
CaC Calcium monocarbide rCCa 2.302 2.412 0.111
34 molecules.