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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/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
C3H6O 2-Propen-1-ol rOH 0.960 4.042 3.082
C3H6O 2-Propen-1-ol rCH 1.092 3.482 2.390
C3H6O 2-Propen-1-ol rCH 1.091 2.730 1.639
C3H6O 2-Propen-1-ol rCH 1.078 2.481 1.403
C3H6O 2-Propen-1-ol rCH 1.102 2.348 1.246
C3H6O 2-Propen-1-ol rCH 1.096 2.083 0.987
C3H6O 2-Propen-1-ol rCO 1.428 2.074 0.646
C3H6O 2-Propen-1-ol rCC 1.337 1.945 0.608
C3H6O 2-Propen-1-ol rCC 1.502 0.961 -0.541
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.363
HNCS Isothiocyanic acid rCN 1.207 1.567 0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.456
NF3 Nitrogen trifluoride rNF 1.365 1.466 0.101
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
GaP Gallium monophosphide rPGa 2.450 2.182 -0.268
Ne2 Neon dimer rNeNe 3.100 2.524 -0.576
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
AlP Aluminum monophosphide rAlP 2.220 2.049 -0.171
Al2 Aluminum diatomic rAlAl 2.701 2.462 -0.239
ONNO NO dimer rNN 2.236 2.012 -0.224
24 molecules.