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	hartrees
Energy at 0K	-148.714503
Energy at 298.15K	-148.717380
HF Energy	-148.714503
Nuclear repulsion energy	64.463926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3014	6.53
2	A₁	1751	1684	22.47
3	A₁	1496	1438	2.96
4	A₁	1060	1019	3.55
5	A₂	993	955	0.00
6	B₁	3250	3125	11.29
7	B₁	1145	1101	3.51
8	B₂	1014	975	29.56
9	B₂	856	823	19.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
N2	0.000	0.608	-0.537
N3	0.000	-0.608	-0.537
H4	0.932	0.000	1.350
H5	-0.932	0.000	1.350

	C1	N2	N3	H4	H5
C1		1.4715	1.4715	1.0809	1.0809
N2	1.4715		1.2155	2.1906	2.1906
N3	1.4715	1.2155		2.1906	2.1906
H4	1.0809	2.1906	2.1906		1.8649
H5	1.0809	2.1906	2.1906	1.8649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.605	C1	N3	N2	65.605
N2	C1	N3	48.790	N2	C1	H4	117.428
N2	C1	H5	117.428	N3	C1	H4	117.428
N3	C1	H5	117.428	H4	C1	H5	119.232

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3PW91/cc-pVTZ

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	-0.117
2	N	-0.031
3	N	-0.031
4	H	0.090
5	H	0.090

	x	y	z	Total
	0.000	0.000	1.652	1.652
CHELPG
AIM
ESP

<r²>	29.391
(<r²>)^1/2	5.421

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)