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	hartrees
Energy at 0K	-147.858383
Energy at 298.15K	-147.861346
HF Energy	-147.858383
Nuclear repulsion energy	65.324968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	2982	12.77
2	A₁	1979	1802	42.92
3	A₁	1613	1469	3.72
4	A₁	1160	1056	5.75
5	A₂	1078	982	0.00
6	B₁	3389	3086	18.37
7	B₁	1229	1120	5.58
8	B₂	1155	1052	24.63
9	B₂	963	877	26.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
N2	0.000	0.597	-0.531
N3	0.000	-0.597	-0.531
H4	0.928	0.000	1.344
H5	-0.928	0.000	1.344

	C1	N2	N3	H4	H5
C1		1.4508	1.4508	1.0797	1.0797
N2	1.4508		1.1944	2.1752	2.1752
N3	1.4508	1.1944		2.1752	2.1752
H4	1.0797	2.1752	2.1752		1.8554
H5	1.0797	2.1752	2.1752	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.693	C1	N3	N2	65.693
N2	C1	N3	48.615	N2	C1	H4	117.792
N2	C1	H5	117.792	N3	C1	H4	117.792
N3	C1	H5	117.792	H4	C1	H5	118.456

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/aug-cc-pVDZ

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	0.950
2	N	-0.338
3	N	-0.338
4	H	-0.137
5	H	-0.137

	x	y	z	Total
	0.000	0.000	1.873	1.873
CHELPG
AIM
ESP

<r²>	29.155
(<r²>)^1/2	5.400

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)