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	hartrees
Energy at 0K	-147.870992
Energy at 298.15K	-147.873958
HF Energy	-147.870992
Nuclear repulsion energy	65.570332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	2970	10.18
2	A₁	1994	1811	48.04
3	A₁	1633	1483	3.50
4	A₁	1158	1052	6.32
5	A₂	1088	988	0.00
6	B₁	3380	3071	25.18
7	B₁	1248	1134	6.59
8	B₂	1162	1056	26.46
9	B₂	973	884	32.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
N2	0.000	0.594	-0.530
N3	0.000	-0.594	-0.530
H4	0.922	0.000	1.341
H5	-0.922	0.000	1.341

	C1	N2	N3	H4	H5
C1		1.4476	1.4476	1.0740	1.0740
N2	1.4476		1.1877	2.1685	2.1685
N3	1.4476	1.1877		2.1685	2.1685
H4	1.0740	2.1685	2.1685		1.8445
H5	1.0740	2.1685	2.1685	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.783	C1	N3	N2	65.783
N2	C1	N3	48.435	N2	C1	H4	117.864
N2	C1	H5	117.864	N3	C1	H4	117.864
N3	C1	H5	117.864	H4	C1	H5	118.342

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/6-311G**

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	-0.089
2	N	-0.076
3	N	-0.076
4	H	0.121
5	H	0.121

	x	y	z	Total
	0.000	0.000	1.840	1.840
CHELPG
AIM
ESP

<r²>	28.933
(<r²>)^1/2	5.379

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)