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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 CISD/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH2CONH2 Urea rCN 1.378 1.485 0.107
SO2 Sulfur dioxide rSO 1.432 1.611 0.179
SOCl2 thionyl chloride rSCl 2.076 2.247 0.171
SOCl2 thionyl chloride rSO 1.443 1.565 0.122
Cl2 Chlorine diatomic rClCl 1.988 2.130 0.142
HN3 hydrogen azide rNH 0.975 1.080 0.105
SF4 Sulfur tetrafluoride rSF 1.545 1.738 0.193
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
8 molecules.