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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
C3H3NO Isoxazole rCH 1.075 1.416 0.341
C2H4O3 trioxolane124 rCN 1.303 2.174 0.871
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.408 0.309
C4H6 1-Methylcyclopropene rCH 1.085 4.222 3.137
C4H6 1-Methylcyclopropene rCH 1.087 3.417 2.330
C4H6 1-Methylcyclopropene rCC 1.476 2.259 0.783
C4H6 1-Methylcyclopropene rCH 1.087 1.832 0.745
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.098 1.764 0.666
C4H6 1-Methylcyclopropene rCH 1.070 1.511 0.441
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.513 0.213
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
NaO sodium monoxide rONa 2.052 1.945 -0.106
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
28 molecules.