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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 MP2=FULL/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CH3OCl methyl hypochlorite rCO 1.389 1.496 0.107
CaO Calcium monoxide rOCa 1.822 2.018 0.196
HNCS Isothiocyanic acid rCN 1.207 1.588 0.381
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.649 0.443
KCl Potassium Chloride rKCl 2.667 2.783 0.116
KH Potassium hydride rKH 2.243 2.364 0.121
CuCl Copper monochloride rCuCl 2.051 1.943 -0.109
O2 Oxygen diatomic rOO 1.208 1.392 0.184
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
CaBr Calcium monobromide rCaBr 2.594 2.712 0.118
O3 Ozone rOO 1.278 1.389 0.111
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
LiK Lithium Potassium rLiK 3.270 3.484 0.214
FO Oxygen monofluoride rFO 1.354 1.526 0.171
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
ClOOCl Dichlorine dioxide rOO 1.426 1.542 0.116
NaLi lithium sodium rLiNa 2.889 3.008 0.119
Ar2 Argon dimer rArAr 3.758 3.924 0.166
CuF Copper monofluoride rCuF 1.745 1.622 -0.123
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.253 0.213
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.071 -0.169
CrH Chromium hydride rHCr 1.655 1.761 0.106
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
Be2 Beryllium diatomic rBeBe 2.460 4.211 1.751
CaH Calcium monohydride rCaH 2.003 2.190 0.187
CaCl calcium monochloride rClCa 2.437 2.629 0.193
CaS Calcium sulfide rSCa 2.318 2.578 0.260
AlP Aluminum monophosphide rAlP 2.220 2.043 -0.177
S2N2 Disulfur dinitride rNS 1.642 1.742 0.100
Na2 Sodium diatomic rNaNa 3.079 3.185 0.106
K2 Potassium dimer rKK 3.905 4.156 0.251
AsN Arsenic mononitride rNAs 1.618 1.745 0.127
Mg2 Magnesium diatomic rMgMg 3.891 3.722 -0.169
Al2 Aluminum diatomic rAlAl 2.701 2.443 -0.258
CaC Calcium monocarbide rCCa 2.302 2.460 0.159
40 molecules.