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	hartrees
Energy at 0K	-147.867340
Energy at 298.15K	-147.870306
HF Energy	-147.867340
Nuclear repulsion energy	65.594425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	2974	14.21
2	A₁	1993	1802	47.85
3	A₁	1644	1487	2.60
4	A₁	1164	1053	5.46
5	A₂	1094	990	0.00
6	B₁	3398	3074	31.49
7	B₁	1261	1141	6.82
8	B₂	1158	1048	24.63
9	B₂	975	882	33.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
N2	0.000	0.594	-0.530
N3	0.000	-0.594	-0.530
H4	0.922	0.000	1.340
H5	-0.922	0.000	1.340

	C1	N2	N3	H4	H5
C1		1.4463	1.4463	1.0736	1.0736
N2	1.4463		1.1883	2.1670	2.1670
N3	1.4463	1.1883		2.1670	2.1670
H4	1.0736	2.1670	2.1670		1.8434
H5	1.0736	2.1670	2.1670	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.743	C1	N3	N2	65.743
N2	C1	N3	48.513	N2	C1	H4	117.870
N2	C1	H5	117.870	N3	C1	H4	117.870
N3	C1	H5	117.870	H4	C1	H5	118.308

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/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	-0.331
2	N	-0.067
3	N	-0.067
4	H	0.233
5	H	0.233

	x	y	z	Total
	0.000	0.000	1.848	1.848
CHELPG
AIM
ESP

<r²>	28.927
(<r²>)^1/2	5.378

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)