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

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

Isomers of CH₂N₂

index	Species	CAS number	Name	Relative experimental enthalpy (kJ mol^-1)
a	HNCNH	151519	diiminomethane
b	CH₂NN	157222	diazirine
c	NH₂CN	420042	cyanamide	0.0
d	CH₂NN	334883	diazomethane	72.0

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

Methods with predefined basis sets
semi-empirical	AM1	0.0 c 132.4 d
	PM3	0.0 c 96.9 d
	PM6	18.9 a 246.3 b 0.0 c 86.8 d
composite	G1	-83.8 a 84.4 b 0.0 c 33.8 d
	G2MP2	-87.4 a 78.8 b 0.0 c 31.1 d
	G2	-86.4 a 80.0 b 0.0 c 33.3 d
	G3	-85.9 a 89.0 b 0.0 c 33.7 d
	G3B3	NC NC
	G3MP2	-83.5 a 89.6 b 0.0 c 35.5 d
	CBS-Q	2.1 a 176.3 b 0.0 c 118.8 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	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ
hartree fock	HF	d	d	d	d	d	d		d	d	d	d	d	d	d		NC	NC	NC
density functional	LSDA	NC	d	d	d	d	d	d	d	NC	NC		d	d	d		NC
	BLYP	d	d	d	d	d	d	d	d	d	d			d			NC
	B1B95	d	d	d	d	d	d	d	d	d	d	NC	d	d	d	NC	NC
	B3LYP			d	d	d	d	d	d	d			d	d	d		NC
	B3LYPultrafine					d
	B3PW91	d	d	d	d	d	d	d	d	d	d		d	d			NC
	mPW1PW91	d	d	d	d	d	d	d	d	d	d		d	d			NC
	PBEPBE	d	d	d	d	d	d	d	d	d	d		d	d			NC
Moller Plesset perturbation	MP2FC	d	d	d	d		d	d	d	d	d		d	d	d	d	NC	NC	NC
	MP2FU	d	d	d	d	d	d	d	d	d	d		d	d			NC	NC	NC
	MP3					d
	MP4	d	d			d				d	d
Configuration interaction	CID		d			d					d
Configuration interaction	CISD		d			d					d
Quadratic configuration interaction	QCISD	d	d		d	d	d	d	d	d	d		d	d			NC
Quadratic configuration interaction	QCISD(T)					d				d
Coupled Cluster	CCD	d	d		d	d	d	d	d	d	d		d	d			NC
	CCSD					NC				NC
	CCSD(T)					d				d			NC		NC	NC		NC	NC
	CCSD(T)=FULL					NC							NC					NC	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	d	-69604.1 d
density functional	B3LYP	d	d	d	d	d	d
Moller Plesset perturbation	MP2FC	d	d	d	d	d	d

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 CH2N2

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

Isomers of CH₂N₂