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 LSDA/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.527 0.113
CaO Calcium monoxide rOCa 1.822 2.027 0.205
NaOH sodium hydroxide rNaO 1.950 1.830 -0.120
ZnS Zinc sulfide rSZn 2.046 1.871 -0.176
CuO Copper Monoxide rCuO 1.724 1.588 -0.137
CH3SO2NH2 methanesulfonamide rCN 1.207 1.632 0.425
NaBr Sodium Bromide rNaBr 2.502 2.381 -0.121
NaF sodium fluoride rNaF 1.926 1.803 -0.123
CuCl Copper monochloride rCuCl 2.051 2.262 0.211
He2+ helium dimer cation rHeHe 1.081 1.254 0.173
NaK Sodium Potassium rNaK 3.589 2.885 -0.704
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
SiP Silicon monophosphide rSiP 2.078 1.972 -0.106
ClOOCl Dichlorine dioxide rOCl 1.704 1.819 0.114
Ar2 Argon dimer rArAr 3.758 3.253 -0.505
CuF Copper monofluoride rCuF 1.745 1.564 -0.181
CuH Copper monohydride rCuH 1.463 1.362 -0.100
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.243 0.203
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
CaH Calcium monohydride rCaH 2.003 2.169 0.167
CaCl calcium monochloride rClCa 2.437 2.579 0.142
CaS Calcium sulfide rSCa 2.318 2.507 0.189
AlP Aluminum monophosphide rAlP 2.220 2.061 -0.159
Na2 Sodium diatomic rNaNa 3.079 2.177 -0.902
K2 Potassium dimer rKK 3.905 2.909 -0.997
Mg2 Magnesium diatomic rMgMg 3.891 3.186 -0.704
Al2 Aluminum diatomic rAlAl 2.701 2.438 -0.263
ONNO NO dimer rNN 2.236 1.890 -0.346
ZnCN Zinc monocyanide rCZn 1.950 1.764 -0.185
29 molecules.