return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 CCD/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaO Calcium monoxide rOCa 1.822 2.402 0.580
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
SO2 Sulfur dioxide rSO 1.432 1.611 0.179
LiBr Lithium Bromide rLiBr 2.170 2.045 -0.125
NaBr Sodium Bromide rNaBr 2.502 2.318 -0.184
SOCl2 thionyl chloride rSCl 2.076 2.281 0.205
Cl2 Chlorine diatomic rClCl 1.988 2.129 0.141
HN3 hydrogen azide rNH 0.975 1.091 0.116
SF4 Sulfur tetrafluoride rSF 1.545 1.756 0.211
SF4 Sulfur tetrafluoride rSF 1.646 1.756 0.110
N2O3 Dinitrogen trioxide rNN 1.864 1.719 -0.145
N2O3 Dinitrogen trioxide rNO 1.142 1.270 0.128
NaLi lithium sodium rLiNa 2.889 2.454 -0.435
CaF Calcium monofluoride rFCa 1.967 4.079 2.112
CaCl calcium monochloride rClCa 2.437 2.591 0.154
Na2 Sodium diatomic rNaNa 3.079 2.379 -0.700
16 molecules.