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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 CCSD(T)/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
H2ONH3 Water Ammonia Dimer rNH 2.983 1.918 -1.065
CH3Cl Methyl chloride rCCl 1.785 1.926 0.140
ClCN chlorocyanogen rCCl 1.629 1.740 0.111
SO2 Sulfur dioxide rSO 1.432 1.621 0.189
Cl2 Chlorine diatomic rClCl 1.988 2.296 0.308
IBr Iodine monobromide rBrI 2.469 2.726 0.257
ClF Chlorine monofluoride rFCl 1.628 1.787 0.159
HOCl hypochlorous acid rClO 1.691 1.871 0.181
ICl Iodine monochloride rClI 2.321 2.573 0.252
MgS magnesium sulfide rMgS 2.143 2.255 0.112
P2 Phosphorus diatomic rPP 1.893 2.021 0.128
NaLi lithium sodium rLiNa 2.889 3.000 0.111
SiS silicon monosulfide rSiS 1.929 2.057 0.128
CaF Calcium monofluoride rFCa 1.967 2.219 0.252
CaCl calcium monochloride rClCa 2.437 2.704 0.267
BCl boron monochloride rBCl 1.719 1.835 0.116
Na2 Sodium diatomic rNaNa 3.079 3.239 0.160
19 molecules.