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

Isomers of C4H9F

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHFCH2CH3 359013 2-fluorobutane   sketch of 2-fluorobutane
b C4H9F 2366521 1-fluorobutane   sketch of 1-fluorobutane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets

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.