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

Isomers of C3H7Br

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CHBrCH3 75263 i-propyl bromide   sketch of i-propyl bromide
b CH3CH2CH2Br 106945 n-propyl bromide   sketch of n-propyl bromide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM6 131.9 a
148.7 b
composite G1 NC
NC
G2MP2 NC
NC
G4 NC
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.