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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 SVWN/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.395 0.316
SO2 Sulfur dioxide rSO 1.432 1.639 0.206
Cl2 Chlorine diatomic rClCl 1.988 2.191 0.203
LiH Lithium Hydride rLiH 1.595 1.690 0.096
BF Boron monofluoride rBF 1.267 1.347 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.709 0.079
O2 Oxygen diatomic rOO 1.208 1.285 0.078
HCl Hydrogen chloride rHCl 1.275 1.343 0.069
NO Nitric oxide rNO 1.154 1.222 0.068
N2 Nitrogen diatomic rNN 1.098 1.161 0.063
CO Carbon monoxide rCO 1.128 1.187 0.058
C2H2 Acetylene rCC 1.203 1.259 0.057
CO2 Carbon dioxide rCO 1.162 1.213 0.051
H2CO Formaldehyde rCO 1.205 1.255 0.050
14 molecules.