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	hartrees
Energy at 0K	-148.740737
Energy at 298.15K	-148.743593
HF Energy	-148.740737
Nuclear repulsion energy	63.917667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3037	6.39
2	A₁	1730	1679	21.25
3	A₁	1482	1438	3.19
4	A₁	1042	1011	3.62
5	A₂	976	947	0.00
6	B₁	3254	3157	10.09
7	B₁	1129	1096	3.74
8	B₂	993	964	31.06
9	B₂	821	796	14.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.810
N2	0.000	0.613	-0.541
N3	0.000	-0.613	-0.541
H4	0.940	0.000	1.358
H5	-0.940	0.000	1.358

	C1	N2	N3	H4	H5
C1		1.4841	1.4841	1.0886	1.0886
N2	1.4841		1.2268	2.2067	2.2067
N3	1.4841	1.2268		2.2067	2.2067
H4	1.0886	2.2067	2.2067		1.8808
H5	1.0886	2.2067	2.2067	1.8808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.588	C1	N3	N2	65.588
N2	C1	N3	48.824	N2	C1	H4	117.301
N2	C1	H5	117.301	N3	C1	H4	117.301
N3	C1	H5	117.301	H4	C1	H5	119.511

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/aug-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	1.118
2	N	-0.219
3	N	-0.219
4	H	-0.340
5	H	-0.340

	x	y	z	Total
	0.000	0.000	1.737	1.737
CHELPG
AIM
ESP

<r²>	29.943
(<r²>)^1/2	5.472

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)