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	hartrees
Energy at 0K	-148.581613
Energy at 298.15K	-148.584463
HF Energy	-148.581613
Nuclear repulsion energy	63.127501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3070	0.36
2	A₁	1625	1550	10.67
3	A₁	1514	1444	9.55
4	A₁	1014	967	2.72
5	A₂	988	942	0.00
6	B₁	3350	3195	11.01
7	B₁	1148	1095	2.69
8	B₂	1054	1005	63.46
9	B₂	801	764	8.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.823
N2	0.000	0.625	-0.548
N3	0.000	-0.625	-0.548
H4	0.931	0.000	1.365
H5	-0.931	0.000	1.365

	C1	N2	N3	H4	H5
C1		1.5061	1.5061	1.0776	1.0776
N2	1.5061		1.2493	2.2174	2.2174
N3	1.5061	1.2493		2.2174	2.2174
H4	1.0776	2.2174	2.2174		1.8622
H5	1.0776	2.2174	2.2174	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.496	C1	N3	N2	65.496
N2	C1	N3	49.008	N2	C1	H4	117.267
N2	C1	H5	117.267	N3	C1	H4	117.267
N3	C1	H5	117.267	H4	C1	H5	119.539

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B1B95/6-31G

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	-0.219
2	N	-0.095
3	N	-0.095
4	H	0.204
5	H	0.204

	x	y	z	Total
	0.000	0.000	1.997	1.997
CHELPG
AIM
ESP

<r²>	30.305
(<r²>)^1/2	5.505

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)