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IV.D.7. (XVIII.A.2.)

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 CID/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.379 -0.700
SF4 Sulfur tetrafluoride rSF 1.545 1.738 0.193
SOCl2 thionyl chloride rSCl 2.076 2.254 0.178
SO2 Sulfur dioxide rSO 1.432 1.603 0.171
Cl2 Chlorine diatomic rClCl 1.988 2.129 0.141
HN3 hydrogen azide rNH 0.975 1.082 0.107
SOCl2 thionyl chloride rSO 1.443 1.541 0.098
SF4 Sulfur tetrafluoride rSF 1.646 1.738 0.092
OH Hydroxyl radical rOH 0.970 1.052 0.082
N2 Nitrogen diatomic rNN 1.098 1.178 0.080
N2H2 trans-diazine rNN 1.252 1.330 0.078
HF Hydrogen fluoride rHF 0.917 0.994 0.077
O2 Oxygen diatomic rOO 1.208 1.278 0.070
H2O Water rOH 0.958 1.026 0.068
Li2O dilithium oxide rLiO 1.606 1.539 -0.067
HCl Hydrogen chloride rHCl 1.275 1.341 0.067
HCCF Fluoroacetylene rCF 1.279 1.343 0.064
HN3 hydrogen azide rNN 1.133 1.196 0.063
N2H2 trans-diazine rNH 1.028 1.090 0.061
H2CO Formaldehyde rCO 1.205 1.261 0.056
NH3 Ammonia rNH 1.012 1.067 0.054
CH2CHCH3 Propene rCC 1.488 1.539 0.051
CO2 Carbon dioxide rCO 1.162 1.212 0.050
23 molecules.