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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 B3LYP/CEP-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.445 0.370
C2H4O3 trioxolane124 rCN 1.303 2.215 0.912
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C4H10O Methyl propyl ether rCH 1.099 1.423 0.324
C4H6 1-Methylcyclopropene rCH 1.085 4.281 3.196
C4H6 1-Methylcyclopropene rCH 1.087 3.478 2.391
C4H6 1-Methylcyclopropene rCC 1.476 2.294 0.818
C4H6 1-Methylcyclopropene rCH 1.087 1.847 0.760
C4H6 1-Methylcyclopropene rCH 1.098 1.797 0.699
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.070 1.538 0.468
C4H6 1-Methylcyclopropene rCC 1.515 1.103 -0.412
C4H6 1-Methylcyclopropene rCC 1.300 1.539 0.239
CH3SO2NH2 methanesulfonamide rCN 1.207 1.721 0.515
ClFO3 Perchloryl fluoride rFCl 1.598 1.719 0.121
LiF lithium fluoride rLiF 1.564 1.676 0.112
HeH+ Helium hydride cation rHHe 0.790 0.586 -0.204
LiO lithium oxide rLiO 1.688 1.796 0.108
NaLi lithium sodium rLiNa 2.889 3.028 0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.311 0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
HSSSH trisulfane rHS 1.344 2.116 0.772
Li2 Lithium diatomic rLiLi 2.673 2.947 0.274
Be2 Beryllium diatomic rBeBe 2.460 2.591 0.131
AlP Aluminum monophosphide rAlP 2.400 2.253 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
Na2 Sodium diatomic rNaNa 3.079 3.380 0.301
27 molecules.