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	hartrees
Energy at 0K	-147.836093
Energy at 298.15K
HF Energy	-147.836093
Nuclear repulsion energy	65.504378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3319	2982	10.79
2	A₁	2001	1798	48.07
3	A₁	1654	1486	1.43
4	A₁	1181	1061	4.05
5	A₂	1097	986	0.00
6	B₁	3428	3080	27.85
7	B₁	1262	1134	7.05
8	B₂	1176	1057	26.91
9	B₂	985	885	26.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
N2	0.000	0.597	-0.529
N3	0.000	-0.597	-0.529
H4	0.921	0.000	1.340
H5	-0.921	0.000	1.340

	C1	N2	N3	H4	H5
C1		1.4457	1.4457	1.0737	1.0737
N2	1.4457		1.1938	2.1676	2.1676
N3	1.4457	1.1938		2.1676	2.1676
H4	1.0737	2.1676	2.1676		1.8410
H5	1.0737	2.1676	2.1676	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.615	C1	N3	N2	65.615
N2	C1	N3	48.771	N2	C1	H4	117.960
N2	C1	H5	117.960	N3	C1	H4	117.960
N3	C1	H5	117.960	H4	C1	H5	118.034

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.158
2	N	-0.116
3	N	-0.116
4	H	0.195
5	H	0.195

	x	y	z	Total
	0.000	0.000	1.909	1.909
CHELPG
AIM
ESP

	x	y	z
x	2.240	0.000	0.015
y	0.000	2.518	0.000
z	0.015	0.000	3.792

<r²>	28.956
(<r²>)^1/2	5.381

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)