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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-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.262 0.274
SO2 Sulfur dioxide rSO 1.432 1.652 0.220
F2 Fluorine diatomic rFF 1.412 1.537 0.125
O2 Oxygen diatomic rOO 1.208 1.300 0.093
NO Nitric oxide rNO 1.154 1.242 0.088
BF Boron monofluoride rBF 1.267 1.353 0.087
AlF3 Aluminum trifluoride rAlF 1.630 1.704 0.074
HCl Hydrogen chloride rHCl 1.275 1.339 0.064
H2CO Formaldehyde rCO 1.205 1.268 0.063
C3H6 Cyclopropane rCC 1.501 1.561 0.060
N2 Nitrogen diatomic rNN 1.098 1.156 0.058
CH2CHCH3 Propene rCC 1.488 1.541 0.053
BF3 Borane, trifluoro- rBF 1.307 1.358 0.051
CO2 Carbon dioxide rCO 1.162 1.213 0.050
14 molecules.