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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 MP4/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.248 0.260
SO2 Sulfur dioxide rSO 1.432 1.670 0.238
ICl Iodine monochloride rClI 2.321 2.531 0.210
IBr Iodine monobromide rBrI 2.469 2.677 0.208
Na2 Sodium diatomic rNaNa 3.079 3.213 0.134
IF Iodine monofluoride rFI 1.910 2.038 0.129
F2 Fluorine diatomic rFF 1.412 1.524 0.112
O2 Oxygen diatomic rOO 1.208 1.318 0.111
BF Boron monofluoride rBF 1.267 1.361 0.094
CO Carbon monoxide rCO 1.128 1.211 0.083
AlF3 Aluminum trifluoride rAlF 1.630 1.710 0.080
N2 Nitrogen diatomic rNN 1.098 1.172 0.074
CO2 Carbon dioxide rCO 1.162 1.236 0.074
H2CO Formaldehyde rCO 1.205 1.273 0.068
HCl Hydrogen chloride rHCl 1.275 1.336 0.062
C3H6 Cyclopropane rCC 1.501 1.559 0.058
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
CH2CHCH3 Propene rCC 1.488 1.540 0.052
18 molecules.