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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 HF/CEP-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
C5H6 1,3-Cyclopentadiene rCC 1.340 3.343 2.003
C5H6 1,3-Cyclopentadiene rCC 1.460 1.079 -0.381
C5H6 1,3-Cyclopentadiene rCC 1.540 1.353 -0.187
ClNO Nitrosyl chloride rNCl 1.975 1.863 -0.112
HNCS Isothiocyanic acid rCN 1.207 1.595 0.388
HNCS Isothiocyanic acid rCS 1.567 1.196 -0.370
CH3SO2NH2 methanesulfonamide rCN 1.207 1.669 0.462
LiF lithium fluoride rLiF 1.564 1.676 0.113
FNO Nitrosyl fluoride rNF 1.512 1.389 -0.123
FNO3 Fluorine nitrate rNO 1.507 1.395 -0.112
FNO2 Nitryl fluoride rNF 1.467 1.350 -0.117
N2O4 Dinitrogen tetroxide rNN 1.782 1.586 -0.196
N2O3 Dinitrogen trioxide rNN 1.864 1.581 -0.283
LiO lithium oxide rLiO 1.688 1.793 0.104
NaLi lithium sodium rLiNa 2.889 3.053 0.164
BH3CO Borane carbonyl rBC 1.534 1.662 0.128
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
Be2 Beryllium diatomic rBeBe 2.460 6.930 4.470
Na2 Sodium diatomic rNaNa 3.079 3.418 0.339
Mg2 Magnesium diatomic rMgMg 3.891 7.494 3.604
24 molecules.