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	hartrees
Energy at 0K	-148.684316
Energy at 298.15K	-148.687126
HF Energy	-148.684316
Nuclear repulsion energy	63.218829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	3052	6.06
2	A₁	1632	1619	17.58
3	A₁	1472	1460	2.84
4	A₁	1004	996	1.32
5	A₂	957	949	0.00
6	B₁	3188	3162	18.99
7	B₁	1123	1114	4.12
8	B₂	949	941	36.81
9	B₂	790	783	10.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.806
N2	0.000	0.620	-0.541
N3	0.000	-0.620	-0.541
H4	0.936	0.000	1.372
H5	-0.936	0.000	1.372

	C1	N2	N3	H4	H5
C1		1.4836	1.4836	1.0937	1.0937
N2	1.4836		1.2408	2.2186	2.2186
N3	1.4836	1.2408		2.2186	2.2186
H4	1.0937	2.2186	2.2186		1.8721
H5	1.0937	2.2186	2.2186	1.8721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.281	C1	N3	N2	65.281
N2	C1	N3	49.438	N2	C1	H4	118.021
N2	C1	H5	118.021	N3	C1	H4	118.021
N3	C1	H5	118.021	H4	C1	H5	117.712

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: BLYP/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	-0.143
2	N	-0.088
3	N	-0.088
4	H	0.160
5	H	0.160

	x	y	z	Total
	0.000	0.000	1.597	1.597
CHELPG
AIM
ESP

<r²>	30.054
(<r²>)^1/2	5.482

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)