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	hartrees
Energy at 0K	-148.676746
Energy at 298.15K	-148.679642
HF Energy	-148.676746
Nuclear repulsion energy	64.295624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3020	5.31
2	A₁	1788	1703	24.91
3	A₁	1520	1448	2.89
4	A₁	1102	1049	3.74
5	A₂	1002	954	0.00
6	B₁	3289	3133	11.83
7	B₁	1161	1106	3.91
8	B₂	1046	996	35.44
9	B₂	876	834	21.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
N2	0.000	0.611	-0.536
N3	0.000	-0.611	-0.536
H4	0.931	0.000	1.356
H5	-0.931	0.000	1.356

	C1	N2	N3	H4	H5
C1		1.4666	1.4666	1.0855	1.0855
N2	1.4666		1.2220	2.1951	2.1951
N3	1.4666	1.2220		2.1951	2.1951
H4	1.0855	2.1951	2.1951		1.8614
H5	1.0855	2.1951	2.1951	1.8614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.379	C1	N3	N2	65.379
N2	C1	N3	49.243	N2	C1	H4	117.893
N2	C1	H5	117.893	N3	C1	H4	117.893
N3	C1	H5	117.893	H4	C1	H5	118.058

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.279
2	N	-0.031
3	N	-0.031
4	H	0.171
5	H	0.171

	x	y	z	Total
	0.000	0.000	1.865	1.865
CHELPG
AIM
ESP

<r²>	29.625
(<r²>)^1/2	5.443

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)