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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 PBEPBE/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
CH3CH(NH2)COOH Alanine rCN 1.471 3.422 1.951
CH3CH(NH2)COOH Alanine rCC 1.509 0.975 -0.534
CH3CH(NH2)COOH Alanine rCC 1.544 1.909 0.365
CH3CH(NH2)COOH Alanine rCO 1.192 1.540 0.348
CH3CH(NH2)COOH Alanine rCO 1.347 1.212 -0.135
CaO Calcium monoxide rOCa 1.822 1.967 0.144
HNCS Isothiocyanic acid rCN 1.207 1.577 0.371
HNCS Isothiocyanic acid rCS 1.567 1.215 -0.351
CH3SO2NH2 methanesulfonamide rCN 1.207 1.696 0.490
CuCl Copper monochloride rCuCl 2.051 1.944 -0.107
LiK Lithium Potassium rLiK 3.270 3.376 0.106
GaP Gallium monophosphide rPGa 2.450 2.227 -0.223
Ne2 Neon dimer rNeNe 3.100 2.449 -0.651
Ne2+ Neon dimer cation rNeNe 1.765 1.888 0.123
Cu2 Copper dimer rCuCu 2.220 2.003 -0.216
ClOOCl Dichlorine dioxide rOCl 1.704 1.905 0.201
ClOOCl Dichlorine dioxide rOO 1.426 1.263 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
CaS Calcium sulfide rSCa 2.318 2.432 0.114
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
Mg2 Magnesium diatomic rMgMg 3.891 3.479 -0.412
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
25 molecules.