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 B3PW91/3-21G*

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 1.025 -0.364
CaO Calcium monoxide rOCa 1.822 2.042 0.219
ZnS Zinc sulfide rSZn 2.046 1.920 -0.126
CuO Copper Monoxide rCuO 1.724 1.617 -0.107
HNCS Isothiocyanic acid rCS 1.567 1.185 -0.381
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
CH3SO2NH2 methanesulfonamide rCN 1.207 1.642 0.435
CuCl Copper monochloride rCuCl 2.051 1.903 -0.148
He2+ helium dimer cation rHeHe 1.081 1.235 0.154
LiK Lithium Potassium rLiK 3.270 3.425 0.155
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
LiO lithium oxide rLiO 1.688 1.562 -0.126
Ne2 Neon dimer rNeNe 3.100 3.421 0.321
Cu2 Copper dimer rCuCu 2.220 2.323 0.103
Ar2 Argon dimer rArAr 3.758 5.948 2.190
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
Be2 Beryllium diatomic rBeBe 2.460 2.574 0.114
CaH Calcium monohydride rCaH 2.003 2.170 0.167
FO2 Dioxygen monofluoride rOO 1.200 1.330 0.130
FO2 Dioxygen monofluoride rFO 1.649 1.541 -0.108
CaCl calcium monochloride rClCa 2.437 2.613 0.176
CaS Calcium sulfide rSCa 2.318 2.531 0.213
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
Na2 Sodium diatomic rNaNa 3.079 2.323 -0.756
K2 Potassium dimer rKK 3.905 4.065 0.160
Mg2 Magnesium diatomic rMgMg 3.891 3.363 -0.528
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
CaC Calcium monocarbide rCCa 2.302 2.447 0.145
ZnCN Zinc monocyanide rCZn 1.950 1.827 -0.123
32 molecules.