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	hartrees
Energy at 0K	-148.663759
Energy at 298.15K
HF Energy	-148.474059
Nuclear repulsion energy	64.124357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3040	4.96
2	A₁	1657	1592	18.40
3	A₁	1503	1445	4.81
4	A₁	1020	981	5.18
5	A₂	995	956	0.00
6	B₁	3284	3156	7.63
7	B₁	1149	1104	3.70
8	B₂	1002	963	33.65
9	B₂	822	790	11.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.808
N2	0.000	0.613	-0.539
N3	0.000	-0.613	-0.539
H4	0.932	0.000	1.348
H5	-0.932	0.000	1.348

	C1	N2	N3	H4	H5
C1		1.4800	1.4800	1.0771	1.0771
N2	1.4800		1.2260	2.1920	2.1920
N3	1.4800	1.2260		2.1920	2.1920
H4	1.0771	2.1920	2.1920		1.8641
H5	1.0771	2.1920	2.1920	1.8641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.533	C1	N3	N2	65.533
N2	C1	N3	48.935	N2	C1	H4	117.139
N2	C1	H5	117.139	N3	C1	H4	117.139
N3	C1	H5	117.139	H4	C1	H5	119.847

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B2PLYP/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.324
2	N	-0.190
3	N	-0.190
4	H	0.352
5	H	0.352

	x	y	z	Total
	0.000	0.000	1.737	1.737
CHELPG
AIM
ESP

	x	y	z
x	3.044	0.000	0.014
y	0.000	3.481	0.000
z	0.014	0.000	4.573

<r²>	29.775
(<r²>)^1/2	5.457

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)