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	hartrees
Energy at 0K	-146.785364
Energy at 298.15K	-146.788205
HF Energy	-146.785364
Nuclear repulsion energy	61.405202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3397	2986	13.56
2	A₁	1695	1490	0.07
3	A₁	1540	1354	0.82
4	A₁	1201	1056	1.07
5	A₂	1034	908	0.00
6	B₁	3571	3139	0.03
7	B₁	1148	1009	5.54
8	B₂	1127	991	32.45
9	B₂	955	840	7.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.822
N2	0.000	0.661	-0.551
N3	0.000	-0.661	-0.551
H4	0.940	0.000	1.390
H5	-0.940	0.000	1.390

	C1	N2	N3	H4	H5
C1		1.5242	1.5242	1.0981	1.0981
N2	1.5242		1.3223	2.2557	2.2557
N3	1.5242	1.3223		2.2557	2.2557
H4	1.0981	2.2557	2.2557		1.8802
H5	1.0981	2.2557	2.2557	1.8802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	64.293	C1	N3	N2	64.293
N2	C1	N3	51.413	N2	C1	H4	117.754
N2	C1	H5	117.754	N3	C1	H4	117.754
N3	C1	H5	117.754	H4	C1	H5	117.760

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: mPW1PW91/STO-3G

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	-0.087
2	N	-0.062
3	N	-0.062
4	H	0.105
5	H	0.105

	x	y	z	Total
	0.000	0.000	1.517	1.517
CHELPG
AIM
ESP

<r²>	30.395
(<r²>)^1/2	5.513

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)