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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 MP2=FULL/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rCH 1.097 3.652 2.555
C2H4O3 trioxolane124 rCN 1.303 2.174 0.871
CH3SO2NH2 methanesulfonamide rCN 1.207 1.673 0.467
FO Oxygen monofluoride rFO 1.354 1.498 0.144
GaP Gallium monophosphide rPGa 2.450 2.209 -0.241
Ne2 Neon diatomic rNeNe 3.100 2.818 -0.282
Ar2 Argon diatomic rArAr 3.758 4.337 0.579
Ar2+ Argon diatomic cation rArAr 2.320 2.485 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.252 0.212
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.068 -0.172
HSSSH trisulfane rHS 1.344 2.077 0.733
Be2 Beryllium diatomic rBeBe 2.460 2.917 0.457
AlP Aluminum monophosphide rAlP 2.400 2.192 -0.208
AlP Aluminum monophosphide rAlP 2.220 2.047 -0.173
Mg2 Magnesium diatomic rMgMg 3.891 4.317 0.427
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
16 molecules.