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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/CEP-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
C5H6 1,3-Cyclopentadiene rCC 1.340 3.382 2.042
C5H6 1,3-Cyclopentadiene rCC 1.460 1.094 -0.366
C5H6 1,3-Cyclopentadiene rCC 1.540 1.383 -0.157
HNCS Isothiocyanic acid rCN 1.207 1.595 0.388
HNCS Isothiocyanic acid rCS 1.567 1.240 -0.327
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
ClFO3 Perchloryl fluoride rFCl 1.598 1.745 0.147
LiF lithium fluoride rLiF 1.564 1.701 0.137
FO Oxygen monofluoride rFO 1.354 1.508 0.154
LiO lithium oxide rLiO 1.688 1.816 0.128
NaLi lithium sodium rLiNa 2.889 3.037 0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
Li2 Lithium diatomic rLiLi 2.673 2.938 0.265
Be2 Beryllium diatomic rBeBe 2.460 4.285 1.825
FSN Thiazyl fluoride rFS 1.643 1.762 0.119
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
Mg2 Magnesium diatomic rMgMg 3.891 4.440 0.550
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.720 0.117
22 molecules.