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 B3PW91/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CaO Calcium monoxide rOCa 1.822 2.021 0.199
C5H10S 2H-Thiopyran, tetrahydro- rCC 1.528 2.752 1.224
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 2.797 0.986
HNCS Isothiocyanic acid rCN 1.207 1.576 0.370
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.686 0.479
LiK Lithium Potassium rLiK 3.270 3.404 0.134
GaP Gallium monophosphide rPGa 2.450 2.221 -0.229
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Cu2 Copper dimer rCuCu 2.220 2.020 -0.199
ClOOCl Dichlorine dioxide rOO 1.426 1.323 -0.103
Ar2 Argon dimer rArAr 3.758 5.090 1.332
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
CaH Calcium monohydride rCaH 2.003 2.116 0.113
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CaS Calcium sulfide rSCa 2.318 2.473 0.155
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
K2 Potassium dimer rKK 3.905 4.023 0.118
Mg2 Magnesium diatomic rMgMg 3.891 3.604 -0.287
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.212
CaC Calcium monocarbide rCCa 2.302 2.412 0.110
24 molecules.