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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(T)/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.258 0.270
SO2 Sulfur dioxide rSO 1.432 1.673 0.241
ICl Iodine monochloride rClI 2.321 2.538 0.217
IBr Iodine monobromide rBrI 2.469 2.686 0.217
Na2 Sodium diatomic rNaNa 3.079 3.230 0.151
IF Iodine monofluoride rFI 1.910 2.034 0.124
F2 Fluorine diatomic rFF 1.412 1.529 0.117
BF Boron monofluoride rBF 1.267 1.358 0.091
O2 Oxygen diatomic rOO 1.208 1.298 0.090
AlF3 Aluminum trifluoride rAlF 1.630 1.706 0.076
NO Nitric oxide rNO 1.154 1.230 0.076
HCl Hydrogen chloride rHCl 1.275 1.339 0.064
H2CO Formaldehyde rCO 1.205 1.268 0.063
C3H6 Cyclopropane rCC 1.501 1.560 0.059
N2 Nitrogen diatomic rNN 1.098 1.156 0.058
CO Carbon monoxide rCO 1.128 1.185 0.057
CO2 Carbon dioxide rCO 1.162 1.219 0.057
CH2CHCH3 Propene rCC 1.488 1.541 0.053
BF3 Borane, trifluoro- rBF 1.307 1.360 0.053
19 molecules.