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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 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
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C4H10O Methyl propyl ether rCH 1.099 1.431 0.332
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 diatomic 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 diatomic rArAr 3.758 3.253 -0.505
Ar2+ Argon diatomic cation rArAr 2.320 2.564 0.244
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
HSSSH trisulfane rHS 1.344 2.056 0.712
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 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.220 2.061 -0.159
Na2 Sodium diatomic rNaNa 3.079 2.177 -0.902
K2 Potassium diatomic 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
ZnCN Zinc monocyanide rCZn 1.950 1.764 -0.185
33 molecules.