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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/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.251 0.263
SO2 Sulfur dioxide rSO 1.432 1.656 0.224
IBr Iodine monobromide rBrI 2.469 2.682 0.213
Na2 Sodium diatomic rNaNa 3.079 3.230 0.151
F2 Fluorine diatomic rFF 1.412 1.510 0.099
BF Boron monofluoride rBF 1.267 1.357 0.091
O2 Oxygen diatomic rOO 1.208 1.290 0.082
NO Nitric oxide rNO 1.154 1.234 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.705 0.075
HCl Hydrogen chloride rHCl 1.275 1.338 0.064
H2CO Formaldehyde rCO 1.205 1.265 0.060
C3H6 Cyclopropane rCC 1.501 1.557 0.056
CO Carbon monoxide rCO 1.128 1.182 0.053
N2 Nitrogen diatomic rNN 1.098 1.151 0.053
CH2CHCH3 Propene rCC 1.488 1.540 0.052
BF3 Borane, trifluoro- rBF 1.307 1.359 0.052
CO2 Carbon dioxide rCO 1.162 1.213 0.051
17 molecules.