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	hartrees
Energy at 0K	-146.651423
Energy at 298.15K	-146.654199
HF Energy	-146.651423
Nuclear repulsion energy	60.423737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3001	9.08
2	A₁	1597	1459	0.26
3	A₁	1445	1321	0.21
4	A₁	1124	1027	0.67
5	A₂	987	902	0.00
6	B₁	3458	3159	0.11
7	B₁	1103	1008	4.24
8	B₂	1050	959	32.47
9	B₂	896	819	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
N2	0.000	0.677	-0.557
N3	0.000	-0.677	-0.557
H4	0.948	0.000	1.403
H5	-0.948	0.000	1.403

	C1	N2	N3	H4	H5
C1		1.5462	1.5462	1.1065	1.1065
N2	1.5462		1.3533	2.2803	2.2803
N3	1.5462	1.3533		2.2803	2.2803
H4	1.1065	2.2803	2.2803		1.8969
H5	1.1065	2.2803	2.2803	1.8969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	64.049	C1	N3	N2	64.049
N2	C1	N3	51.903	N2	C1	H4	117.587
N2	C1	H5	117.587	N3	C1	H4	117.587
N3	C1	H5	117.587	H4	C1	H5	118.001

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: PBEPBE/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	-0.092
2	N	-0.058
3	N	-0.058
4	H	0.104
5	H	0.104

	x	y	z	Total
	0.000	0.000	1.443	1.443
CHELPG
AIM
ESP

<r²>	30.944
(<r²>)^1/2	5.563

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)