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	hartrees
Energy at 0K	-148.564249
Energy at 298.15K
Nuclear repulsion energy	64.408790

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
N2	0.000	0.612	-0.535
N3	0.000	-0.612	-0.535
H4	0.933	0.000	1.351
H5	-0.933	0.000	1.351

	C1	N2	N3	H4	H5
C1		1.4660	1.4660	1.0850	1.0850
N2	1.4660		1.2237	2.1912	2.1912
N3	1.4660	1.2237		2.1912	2.1912
H4	1.0850	2.1912	2.1912		1.8662
H5	1.0850	2.1912	2.1912	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.332	C1	N3	N2	65.332
N2	C1	N3	49.336	N2	C1	H4	117.624
N2	C1	H5	117.624	N3	C1	H4	117.624
N3	C1	H5	117.624	H4	C1	H5	118.642

Number	Element	Mulliken
1	C	-0.211
2	N	-0.091
3	N	-0.091
4	H	0.197
5	H	0.197

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	29.335
(<r²>)^1/2	5.416

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)