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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 CISD/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
SF4 Sulfur tetrafluoride rSF 1.545 1.738 0.193
SO2 Sulfur dioxide rSO 1.432 1.611 0.179
SOCl2 thionyl chloride rSCl 2.076 2.247 0.171
Cl2 Chlorine diatomic rClCl 1.988 2.130 0.142
SOCl2 thionyl chloride rSO 1.443 1.565 0.122
NH2CONH2 Urea rCN 1.378 1.485 0.107
NH2CONH2 Urea rCN 1.378 1.485 0.107
HN3 hydrogen azide rNH 0.975 1.080 0.105
SF4 Sulfur tetrafluoride rSF 1.646 1.738 0.092
SeO Selenium monoxide rSeO 1.639 1.731 0.091
OH Hydroxyl radical rOH 0.970 1.051 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 0.995 0.078
HN3 hydrogen azide rNN 1.133 1.204 0.071
O2 Oxygen diatomic rOO 1.208 1.278 0.071
H2O Water rOH 0.958 1.026 0.068
HCl Hydrogen chloride rHCl 1.275 1.342 0.068
HCCF Fluoroacetylene rCF 1.279 1.342 0.063
N2H2 trans-diazine rNH 1.028 1.090 0.062
Li2O dilithium oxide rLiO 1.606 1.545 -0.061
NH2CONH2 Urea rNH 0.998 1.055 0.057
NH2CONH2 Urea rNH 0.998 1.055 0.057
H2CO Formaldehyde rCO 1.205 1.261 0.056
NH3 Ammonia rNH 1.012 1.067 0.055
CO2 Carbon dioxide rCO 1.162 1.217 0.054
CO Carbon monoxide rCO 1.128 1.180 0.051
CH2CHCH3 Propene rCC 1.488 1.539 0.051
29 molecules.