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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 QCISD(TQ)/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
SO2 Sulfur dioxide rSO 1.432 1.664 0.232
F2 Fluorine diatomic rFF 1.412 1.541 0.129
O2 Oxygen diatomic rOO 1.208 1.307 0.099
BF Boron monofluoride rBF 1.267 1.359 0.092
AlF3 Aluminum trifluoride rAlF 1.630 1.710 0.080
NO Nitric oxide rNO 1.154 1.232 0.078
N2 Nitrogen diatomic rNN 1.098 1.170 0.072
C3H6 Cyclopropane rCC 1.501 1.573 0.072
C2H2 Acetylene rCC 1.203 1.274 0.072
H2CO Formaldehyde rCO 1.205 1.275 0.070
CH2CHCH3 Propene rCC 1.488 1.551 0.063
C2H4 Ethylene rCC 1.339 1.401 0.062
CO Carbon monoxide rCO 1.128 1.187 0.058
HCl Hydrogen chloride rHCl 1.275 1.332 0.057
CO2 Carbon dioxide rCO 1.162 1.218 0.056
BF3 Borane, trifluoro- rBF 1.307 1.361 0.054
17 molecules.