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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-121G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
H2ONH3 Water Ammonia Dimer rNH 2.983 1.973 -1.010
C5H6 1,3-Cyclopentadiene rCC 1.340 3.353 2.013
C5H6 1,3-Cyclopentadiene rCC 1.460 1.087 -0.373
C5H6 1,3-Cyclopentadiene rCC 1.540 1.365 -0.175
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
HNCS Isothiocyanic acid rCN 1.207 1.586 0.379
HNCS Isothiocyanic acid rCS 1.567 1.228 -0.338
CH3SO2NH2 methanesulfonamide rCN 1.207 1.707 0.500
ClFO3 Perchloryl fluoride rFCl 1.598 1.744 0.146
FO Oxygen monofluoride rFO 1.354 1.509 0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
Be2 Beryllium diatomic rBeBe 2.460 2.955 0.495
FSN Thiazyl fluoride rFS 1.643 1.766 0.123
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
Mg2 Magnesium diatomic rMgMg 3.891 4.294 0.404
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.723 0.120
19 molecules.