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	hartrees
Energy at 0K	-147.854497
Energy at 298.15K	-147.857249
HF Energy	-147.854497
Nuclear repulsion energy	61.878927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3072	0.01
2	A₁	1533	1475	0.32
3	A₁	1370	1318	12.93
4	A₁	895	861	5.86
5	A₂	955	918	0.00
6	B₁	3329	3203	7.29
7	B₁	1095	1054	2.37
8	B₂	964	927	76.85
9	B₂	709	682	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.852
N2	0.000	0.635	-0.562
N3	0.000	-0.635	-0.562
H4	0.940	0.000	1.378
H5	-0.940	0.000	1.378

	C1	N2	N3	H4	H5
C1		1.5497	1.5497	1.0776	1.0776
N2	1.5497		1.2694	2.2472	2.2472
N3	1.5497	1.2694		2.2472	2.2472
H4	1.0776	2.2472	2.2472		1.8810
H5	1.0776	2.2472	2.2472	1.8810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.823	C1	N3	N2	65.823
N2	C1	N3	48.354	N2	C1	H4	116.444
N2	C1	H5	116.444	N3	C1	H4	116.444
N3	C1	H5	116.444	H4	C1	H5	121.562

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/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	-0.227
2	N	-0.125
3	N	-0.125
4	H	0.239
5	H	0.239

	x	y	z	Total
	0.000	0.000	1.878	1.878
CHELPG
AIM
ESP

<r²>	31.030
(<r²>)^1/2	5.570

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)