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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C3H5

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHCH 6067681 1-propenyl radical   sketch of 1-propenyl radical
b C3H5 1981802 Allyl radical 0.0 sketch of Allyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1   a
PM3   a
PM6   a
composite G1   a
G2MP2   a
G2   a
G3   a
G3B3 97.0 a
0.0 b
G3MP2
0.0 b
G4 95.8 a
0.0 b
CBS-Q   a

Methods with standard basis sets
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.