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	hartrees
Energy at 0K	-148.720514
Energy at 298.15K	-148.723408
HF Energy	-148.720514
Nuclear repulsion energy	64.580684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3013	6.01
2	A₁	1778	1700	24.87
3	A₁	1510	1443	3.75
4	A₁	1085	1037	4.84
5	A₂	999	955	0.00
6	B₁	3269	3125	11.19
7	B₁	1156	1105	3.81
8	B₂	1036	991	27.00
9	B₂	877	838	22.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
N2	0.000	0.607	-0.534
N3	0.000	-0.607	-0.534
H4	0.928	0.000	1.352
H5	-0.928	0.000	1.352

	C1	N2	N3	H4	H5
C1		1.4628	1.4628	1.0816	1.0816
N2	1.4628		1.2145	2.1885	2.1885
N3	1.4628	1.2145		2.1885	2.1885
H4	1.0816	2.1885	2.1885		1.8555
H5	1.0816	2.1885	2.1885	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.472	C1	N3	N2	65.472
N2	C1	N3	49.056	N2	C1	H4	117.882
N2	C1	H5	117.882	N3	C1	H4	117.882
N3	C1	H5	117.882	H4	C1	H5	118.133

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: wB97X-D/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	-0.103
2	N	-0.031
3	N	-0.031
4	H	0.082
5	H	0.082

	x	y	z	Total
	0.000	0.000	1.687	1.687
CHELPG
AIM
ESP

<r²>	29.326
(<r²>)^1/2	5.415

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)