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

Isomers of C3H6F2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2FCH2CH2F 462395 1,3-difluoropropane   sketch of 1,3-difluoropropane
b CH3CF2CH3 420451 2,2-difluoropropane 0.0 sketch of 2,2-difluoropropane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 -268.8 a
PM3 -217.7 a
PM6 -251.9 a
composite G1 NC
G2MP2 NC
G2 NC
G3 NC
G3B3 NC
G4 NC
CBS-Q NC

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.