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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 CCSD(T)/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H4 cyclopropene rCH 1.088 2.493 1.405
Mg2 Magnesium diatomic rMgMg 3.891 2.608 -1.283
C3H4 cyclopropene rCH 1.072 2.318 1.246
Mg2 Magnesium diatomic rMgMg 3.891 4.761 0.870
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
Be2 Beryllium diatomic rBeBe 2.460 1.806 -0.654
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
Ar2 Argon dimer rArAr 3.758 4.195 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2 Aluminum diatomic rAlAl 2.701 2.491 -0.210
Al2 Aluminum diatomic rAlAl 2.701 2.491 -0.210
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
CaH Calcium monohydride rHCa 2.003 2.125 0.123
CaH Calcium monohydride rHCa 2.003 2.125 0.123
CuO Copper Monoxide rCuO 1.724 1.632 -0.093
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
LiO lithium oxide rLiO 1.688 1.619 -0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
Si2 Silicon diatomic rSiSi 2.246 2.180 -0.066
NaLi lithium sodium rLiNa 2.889 2.953 0.064
CuF Copper monofluoride rCuF 1.745 1.683 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
ClS2 Sulfur chloride rSCl 2.071 2.124 0.053
HCF Fluoromethylene rCH 1.138 1.086 -0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
TiCl Titanium Monochloride rClTi 2.265 2.316 0.051
32 molecules.