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

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

Isomers of C₂H₅N

index	Species	CAS number	Name	Relative experimental enthalpy (kJ mol^-1)
a	CH₂CHNH₂	593679	aminoethene
b	CH₃CHNH	20729413	ethanimine
c	CH₂NCH₃	1761677	N-methylmethanimine	0.0
d	C₂H₅N	151564	Aziridine	82.0

The calculated enthalpies include the calculated and scaled vibrational zero-point energy.

Methods with predefined basis sets
semi-empirical	AM1	-26.4 b 0.0 c -104.3 d
	PM3	-10.2 b 0.0 c 77.8 d
	PM6	-34.9 a -19.5 b 0.0 c 37.6 d
	MNDOd	104.6 d
composite	G1	-17.0 a -34.3 b 0.0 c 59.6 d
	G2MP2	-17.9 a -35.5 b 0.0 c 55.2 d
	G2	-18.3 a -35.9 b 0.0 c 55.6 d
	G3	-21.5 a -36.6 b 0.0 c 56.4 d
	G3B3	-21.3 a -36.6 b 0.0 c 55.1 d
	G3MP2	-22.1 a -37.0 b 0.0 c 57.0 d
	CBS-Q	-19.6 a -35.5 b 0.0 c 54.8 d
molecular mechanics	MM3	-0.0 d

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z
hartree fock	HF	d	d	d	d	d	d		d	d	d	NC	d	d	d	d	d	NC
density functional	LSDA	d	d	d	d	d	d	d	d	d	d		d	d		d		NC
	BLYP	d	d	d	d	d	d	d	d	d	d		d	d		NC		NC
	B1B95	d	d	d	d	d	d	d	d	d	d		d	d		d		NC
	B3LYP	d	d	d	d	d	d	d	d	d	d	NC	d	d		d	d	NC
	B3LYPultrafine					d
	B3PW91	d	d	d	d	d	d	d	d	d	d		d	d		NC		NC
	mPW1PW91	d	d	d	d	d	d	d	d	d	d		d	d		NC		NC
	PBEPBE	d	d	d	d	d	d	d	d	d	d	NC	d	d		NC	NC	NC
	PBEPBEultrafine					NC
Moller Plesset perturbation	MP2FC	d	d	d	d		d	d	d	d	d		d	d		d		NC
	MP2FU		d			d	d	d	d	d			d
	MP3					d
	MP4					d
Configuration interaction	CID					d
Configuration interaction	CISD		d			d	NC
Quadratic configuration interaction	QCISD		d			d	d	d	d	NC			d
Quadratic configuration interaction	QCISD(T)					d
Coupled Cluster	CCD					d							d
	CCSD					d
	CCSD(T)					d	NC

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF	d	d	d	d	d	d
density functional	B1B95	-63003.9 d	-63136.3 d
density functional	B3LYP	d	d	d	d	d	d
Moller Plesset perturbation	MP2FC	d	d	d	d	d	d

Single point energy calculations (select basis sets)
		6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z
Moller Plesset perturbation	MP2FC// HF/6-31G*	NC	NC	NC	NC	NC	NC
	MP2FC// B3LYP/6-31G*	NC	NC	d	NC	NC	NC
	MP2FC// MP2FC/6-31G*	NC	NC	NC	NC		NC
	MP4// HF/6-31G*	NC	NC	NC			NC
	MP4// B3LYP/6-31G*		NC	NC			NC
	MP4// MP2/6-31G*	NC		NC			NC
Coupled Cluster	CCSD// HF/6-31G*	NC	NC	NC	NC		NC
	CCSD(T)// HF/6-31G*	NC	NC	NC	NC		NC
	CCSD// B3LYP/6-31G*		NC	NC			NC
	CCSD(T)// B3LYP/6-31G*		NC	d			NC
	CCSD(T)//B3LYP/6-31G(2df,p)			NC			NC
	CCSD// MP2FC/6-31G*	NC	NC	NC	NC		NC
	CCSD(T)// MP2FC/6-31G*	NC	NC	NC	NC		NC

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.

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

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

Isomers of C2H5N

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

Isomers of C₂H₅N