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	hartrees
Energy at 0K	-148.637060
Energy at 298.15K	-148.639881
HF Energy	-148.637060
Nuclear repulsion energy	62.760497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3078	0.45
2	A₁	1601	1540	9.16
3	A₁	1502	1445	11.28
4	A₁	975	938	2.91
5	A₂	977	940	0.00
6	B₁	3329	3203	11.93
7	B₁	1143	1099	2.94
8	B₂	1031	992	61.65
9	B₂	760	731	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.831
N2	0.000	0.627	-0.552
N3	0.000	-0.627	-0.552
H4	0.934	0.000	1.372
H5	-0.934	0.000	1.372

	C1	N2	N3	H4	H5
C1		1.5184	1.5184	1.0793	1.0793
N2	1.5184		1.2544	2.2288	2.2288
N3	1.5184	1.2544		2.2288	2.2288
H4	1.0793	2.2288	2.2288		1.8674
H5	1.0793	2.2288	2.2288	1.8674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.604	C1	N3	N2	65.604
N2	C1	N3	48.793	N2	C1	H4	117.180
N2	C1	H5	117.180	N3	C1	H4	117.180
N3	C1	H5	117.180	H4	C1	H5	119.792

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/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	-0.185
2	N	-0.093
3	N	-0.093
4	H	0.186
5	H	0.186

	x	y	z	Total
	0.000	0.000	1.979	1.979
CHELPG
AIM
ESP

<r²>	30.576
(<r²>)^1/2	5.530

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)