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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 B3PW91/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
ZnS Zinc sulfide rSZn 2.046 2.148 0.101
HNCS Isothiocyanic acid rCS 1.567 1.200 -0.366
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.475
LiK Lithium Potassium rLiK 3.270 3.393 0.123
GaP Gallium monophosphide rPGa 2.450 2.237 -0.213
ClOOCl Dichlorine dioxide rOO 1.426 1.291 -0.135
ClOOCl Dichlorine dioxide rOCl 1.704 1.831 0.127
Ar2 Argon dimer rArAr 3.758 5.971 2.213
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
K2 Potassium dimer rKK 3.905 4.022 0.117
Mg2 Magnesium diatomic rMgMg 3.891 3.609 -0.281
16 molecules.