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	hartrees
Energy at 0K	-147.894664
Energy at 298.15K	-147.897628
HF Energy	-147.894664
Nuclear repulsion energy	65.702656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	2963	12.45
2	A₁	1974	1790	44.97
3	A₁	1634	1481	3.33
4	A₁	1143	1036	7.02
5	A₂	1088	986	0.00
6	B₁	3377	3061	20.02
7	B₁	1248	1132	5.72
8	B₂	1168	1059	25.13
9	B₂	972	881	26.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
N2	0.000	0.595	-0.529
N3	0.000	-0.595	-0.529
H4	0.919	0.000	1.340
H5	-0.919	0.000	1.340

	C1	N2	N3	H4	H5
C1		1.4431	1.4431	1.0730	1.0730
N2	1.4431		1.1893	2.1658	2.1658
N3	1.4431	1.1893		2.1658	2.1658
H4	1.0730	2.1658	2.1658		1.8379
H5	1.0730	2.1658	2.1658	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.665	C1	N3	N2	65.665
N2	C1	N3	48.670	N2	C1	H4	118.063
N2	C1	H5	118.063	N3	C1	H4	118.063
N3	C1	H5	118.063	H4	C1	H5	117.829

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/Def2TZVPP

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	0.088
2	N	-0.096
3	N	-0.096
4	H	0.052
5	H	0.052

	x	y	z	Total
	0.000	0.000	1.830	1.830
CHELPG
AIM
ESP

<r²>	28.895
(<r²>)^1/2	5.375

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)