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

Relative enthalpies of isomers - Comparison of 0K 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
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** cc-pVDZ
Moller Plesset perturbation MP2FC 0.0 a
-4.4 b 		0.0 a
12.5 b 		      0.0 a
17.4 b 		0.0 a
20.6 b 		  0.0 a
21.7 b 		0.0 a
19.7 b
MP2FU     0.0 a
12.6 b 		  0.0 a
12.5 b 		0.0 a
17.3 b 		0.0 a
20.3 b 		0.0 a
17.2 b 		  0.0 a
19.4 b
MP3         0.0 a
13.5 b 		         
Configuration interaction CID   0.0 a
13.3 b 		0.0 a
13.3 b 		0.0 a
21.2 b 		0.0 a
12.1 b 		    0.0 a
15.5 b 		   
CISD   0.0 a
12.9 b 		0.0 a
12.9 b 		0.0 a
20.9 b 		0.0 a
11.8 b 		    0.0 a
15.3 b 		   
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
Moller Plesset perturbation MP2FC     0.0 a
24.5 b 		0.0 a
17.2 b 		0.0 a
24.1 b 		0.0 a
24.1 b
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.