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	hartrees
Energy at 0K	-148.682063
Energy at 298.15K	-148.684955
HF Energy	-148.682063
Nuclear repulsion energy	64.405004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3018	5.90
2	A₁	1787	1695	23.33
3	A₁	1532	1453	2.23
4	A₁	1111	1053	1.74
5	A₂	1010	958	0.00
6	B₁	3295	3125	16.26
7	B₁	1170	1110	4.19
8	B₂	1042	988	32.93
9	B₂	884	838	21.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
N2	0.000	0.612	-0.535
N3	0.000	-0.612	-0.535
H4	0.932	0.000	1.351
H5	-0.932	0.000	1.351

	C1	N2	N3	H4	H5
C1		1.4669	1.4669	1.0837	1.0837
N2	1.4669		1.2233	2.1906	2.1906
N3	1.4669	1.2233		2.1906	2.1906
H4	1.0837	2.1906	2.1906		1.8648
H5	1.0837	2.1906	2.1906	1.8648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.356	C1	N3	N2	65.356
N2	C1	N3	49.288	N2	C1	H4	117.594
N2	C1	H5	117.594	N3	C1	H4	117.594
N3	C1	H5	117.594	H4	C1	H5	118.724

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: mPW1PW91/6-31G*

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	-0.212
2	N	-0.093
3	N	-0.093
4	H	0.199
5	H	0.199

	x	y	z	Total
	0.000	0.000	1.711	1.711
CHELPG
AIM
ESP

<r²>	29.318
(<r²>)^1/2	5.415

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)