return to home page

IV.A.4. (XIV.F.)

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

Isomers of C6H13N

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H13N 108918 cyclohexanamine   sketch of cyclohexanamine
b C6H13N 109057 2-Methylpiperidine   sketch of 2-Methylpiperidine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 334.4 a
363.7 b
PM3 353.2 a
354.6 b
composite G1 NC
G2MP2 NC
G2 NC
G3 NC
G3B3 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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.