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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 CCSD/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.251 0.263
IBr Iodine monobromide rBrI 2.469 2.682 0.213
ICl Iodine monochloride rClI 2.321 2.533 0.212
SO2 Sulfur dioxide rSO 1.432 1.637 0.205
Na2 Sodium diatomic rNaNa 3.079 3.230 0.151
IF Iodine monofluoride rFI 1.910 2.027 0.117
F2 Fluorine diatomic rFF 1.412 1.510 0.099
BF Boron monofluoride rBF 1.267 1.354 0.087
O2 Oxygen diatomic rOO 1.208 1.287 0.080
NO Nitric oxide rNO 1.154 1.226 0.073
AlF3 Aluminum trifluoride rAlF 1.630 1.702 0.072
HCl Hydrogen chloride rHCl 1.275 1.338 0.064
H2CO Formaldehyde rCO 1.205 1.263 0.058
C3H6 Cyclopropane rCC 1.501 1.557 0.056
N2 Nitrogen diatomic rNN 1.098 1.150 0.052
CH2CHCH3 Propene rCC 1.488 1.540 0.052
16 molecules.