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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(T)=FULL/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 2.258 0.270
SO2 Sulfur dioxide rSO 1.432 1.676 0.244
ICl Iodine monochloride rClI 2.321 2.542 0.221
IBr Iodine monobromide rBrI 2.469 2.686 0.217
IF Iodine monofluoride rFI 1.910 2.041 0.131
F2 Fluorine diatomic rFF 1.412 1.535 0.123
LiH Lithium Hydride rLiH 1.595 1.704 0.110
BF Boron monofluoride rBF 1.267 1.362 0.095
O2 Oxygen diatomic rOO 1.208 1.302 0.094
NO Nitric oxide rNO 1.154 1.236 0.082
AlF3 Aluminum trifluoride rAlF 1.630 1.711 0.081
N2 Nitrogen diatomic rNN 1.098 1.169 0.072
C2H2 Acetylene rCC 1.203 1.274 0.071
C3H6 Cyclopropane rCC 1.501 1.572 0.071
H2CO Formaldehyde rCO 1.205 1.276 0.071
CO Carbon monoxide rCO 1.128 1.192 0.064
CH2CHCH3 Propene rCC 1.488 1.551 0.063
C2H4 Ethylene rCC 1.339 1.400 0.061
CO2 Carbon dioxide rCO 1.162 1.222 0.060
HCl Hydrogen chloride rHCl 1.275 1.332 0.057
BF3 Borane, trifluoro- rBF 1.307 1.362 0.055
22 molecules.