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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 CISD/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.503 0.424
Cl2 Chlorine diatomic rClCl 1.988 2.241 0.253
ICl Iodine monochloride rClI 2.321 2.530 0.209
IBr Iodine monobromide rBrI 2.469 2.674 0.205
SO2 Sulfur dioxide rSO 1.432 1.617 0.185
IF Iodine monofluoride rFI 1.910 2.026 0.117
LiH Lithium Hydride rLiH 1.595 1.704 0.109
BF Boron monofluoride rBF 1.267 1.352 0.086
F2 Fluorine diatomic rFF 1.412 1.491 0.079
O2 Oxygen diatomic rOO 1.208 1.280 0.073
AlF3 Aluminum trifluoride rAlF 1.630 1.701 0.071
C2H2 Acetylene rCC 1.203 1.261 0.058
C3H6 Cyclopropane rCC 1.501 1.559 0.058
H2CO Formaldehyde rCO 1.205 1.262 0.057
N2 Nitrogen diatomic rNN 1.098 1.154 0.056
HCl Hydrogen chloride rHCl 1.275 1.330 0.055
CH2CHCH3 Propene rCC 1.488 1.541 0.053
CO Carbon monoxide rCO 1.128 1.179 0.051
18 molecules.