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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)/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.809 -0.651
Mg2 Magnesium diatomic rMgMg 3.891 4.535 0.645
Mg2 Magnesium diatomic rMgMg 3.891 4.535 0.645
Ar2 Argon dimer rArAr 3.758 4.386 0.628
Al2 Aluminum diatomic rAlAl 2.701 2.302 -0.399
Al2 Aluminum diatomic rAlAl 2.701 2.302 -0.399
ClF3 Chlorine trifluoride rFCl 1.597 1.806 0.209
ClF3 Chlorine trifluoride rFCl 1.597 1.806 0.209
ClF3 Chlorine trifluoride rFCl 1.697 1.806 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.806 0.110
LiO lithium oxide rLiO 1.688 1.592 -0.096
LiO lithium oxide rLiO 1.688 1.592 -0.096
K2 Potassium dimer rKK 3.905 3.997 0.092
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
I2 Iodine diatomic rII 2.665 2.744 0.078
SOCl2 thionyl chloride rSCl 2.076 2.148 0.072
ICl Iodine monochloride rClI 2.321 2.392 0.071
IF Iodine monofluoride rFI 1.910 1.979 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
IBr Iodine monobromide rBrI 2.469 2.531 0.062
ClF Chlorine monofluoride rFCl 1.628 1.689 0.060
SCl sulfur monochloride rSCl 1.975 2.034 0.058
SCl sulfur monochloride rSCl 1.975 2.034 0.058
SCl sulfur monochloride rSCl 1.975 2.034 0.058
CaH Calcium monohydride rHCa 2.003 2.060 0.058
CaH Calcium monohydride rHCa 2.003 2.060 0.057
NaLi lithium sodium rLiNa 2.889 2.941 0.052
32 molecules.