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	hartrees
Energy at 0K	-147.796797
Energy at 298.15K	-147.799571
HF Energy	-147.796797
Nuclear repulsion energy	62.000273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3075	0.00
2	A₁	1531	1471	0.18
3	A₁	1379	1326	12.43
4	A₁	917	881	5.44
5	A₂	962	924	0.00
6	B₁	3336	3206	6.37
7	B₁	1098	1056	1.98
8	B₂	978	940	82.73
9	B₂	729	700	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.847
N2	0.000	0.635	-0.559
N3	0.000	-0.635	-0.559
H4	0.941	0.000	1.374
H5	-0.941	0.000	1.374

	C1	N2	N3	H4	H5
C1		1.5432	1.5432	1.0786	1.0786
N2	1.5432		1.2699	2.2419	2.2419
N3	1.5432	1.2699		2.2419	2.2419
H4	1.0786	2.2419	2.2419		1.8827
H5	1.0786	2.2419	2.2419	1.8827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.703	C1	N3	N2	65.703
N2	C1	N3	48.595	N2	C1	H4	116.424
N2	C1	H5	116.424	N3	C1	H4	116.424
N3	C1	H5	116.424	H4	C1	H5	121.548

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3PW91/3-21G

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	-0.266
2	N	-0.129
3	N	-0.129
4	H	0.262
5	H	0.262

	x	y	z	Total
	0.000	0.000	1.941	1.941
CHELPG
AIM
ESP

<r²>	30.925
(<r²>)^1/2	5.561

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)