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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 SVWN/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
H2ONH3 Water Ammonia Dimer rNH 2.983 1.671 -1.312
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.655 0.170
C2H6O2S Dimethyl sulfone rSO 1.431 1.623 0.192
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.148 0.122
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.894 0.113
SO2 Sulfur dioxide rSO 1.432 1.613 0.181
Cl2 Chlorine diatomic rClCl 1.988 2.178 0.190
AlCl Aluminum monochloride rAlCl 2.130 2.259 0.129
10 molecules.