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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/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.423 0.348
C2H4O3 trioxolane124 rCN 1.303 2.198 0.895
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
ZnS Zinc sulfide rSZn 2.046 2.174 0.127
C4H6 1-Methylcyclopropene rCH 1.085 4.210 3.125
C4H6 1-Methylcyclopropene rCH 1.087 3.422 2.335
C4H6 1-Methylcyclopropene rCC 1.476 2.261 0.785
C4H6 1-Methylcyclopropene rCH 1.087 1.827 0.740
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
C4H6 1-Methylcyclopropene rCH 1.070 1.511 0.441
C4H6 1-Methylcyclopropene rCC 1.515 1.092 -0.423
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
Ne2 Neon diatomic rNeNe 3.100 2.650 -0.450
ClOOCl Dichlorine dioxide rOCl 1.704 1.854 0.150
ClOOCl Dichlorine dioxide rOO 1.426 1.296 -0.130
NaO sodium monoxide rONa 2.052 1.940 -0.111
Ar2 Argon diatomic rArAr 3.758 4.843 1.085
Ar2+ Argon diatomic cation rArAr 2.320 2.621 0.301
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
HSSSH trisulfane rHS 1.344 2.110 0.767
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
27 molecules.