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	hartrees
Energy at 0K	-148.695618
Energy at 298.15K	-148.698496
HF Energy	-148.695618
Nuclear repulsion energy	64.387762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3019	8.73
2	A₁	1760	1694	23.13
3	A₁	1510	1453	3.25
4	A₁	1078	1038	2.71
5	A₂	1000	963	0.00
6	B₁	3253	3132	18.96
7	B₁	1162	1119	4.16
8	B₂	1010	972	33.64
9	B₂	859	827	25.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.802
N2	0.000	0.610	-0.537
N3	0.000	-0.610	-0.537
H4	0.934	0.000	1.350
H5	-0.934	0.000	1.350

	C1	N2	N3	H4	H5
C1		1.4709	1.4709	1.0832	1.0832
N2	1.4709		1.2195	2.1919	2.1919
N3	1.4709	1.2195		2.1919	2.1919
H4	1.0832	2.1919	2.1919		1.8686
H5	1.0832	2.1919	2.1919	1.8686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.509	C1	N3	N2	65.509
N2	C1	N3	48.982	N2	C1	H4	117.418
N2	C1	H5	117.418	N3	C1	H4	117.418
N3	C1	H5	117.418	H4	C1	H5	119.204

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3PW91/6-311G*

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	-0.396
2	N	-0.042
3	N	-0.042
4	H	0.240
5	H	0.240

	x	y	z	Total
	0.000	0.000	1.681	1.681
CHELPG
AIM
ESP

<r²>	29.424
(<r²>)^1/2	5.424

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)