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	hartrees
Energy at 0K	-148.632001
Energy at 298.15K	-148.634959
HF Energy	-148.720550
Nuclear repulsion energy	64.036141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3031	5.80
2	A₁	1743	1674	23.26
3	A₁	1521	1461	2.32
4	A₁	1066	1023	1.81
5	A₂	995	956	0.00
6	B₁	3268	3138	17.63
7	B₁	1160	1114	4.54
8	B₂	1013	973	34.40
9	B₂	848	815	15.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.806
N2	0.000	0.614	-0.539
N3	0.000	-0.614	-0.539
H4	0.934	0.000	1.357
H5	-0.934	0.000	1.357

	C1	N2	N3	H4	H5
C1		1.4787	1.4787	1.0848	1.0848
N2	1.4787		1.2283	2.2013	2.2013
N3	1.4787	1.2283		2.2013	2.2013
H4	1.0848	2.2013	2.2013		1.8688
H5	1.0848	2.2013	2.2013	1.8688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.457	C1	N3	N2	65.457
N2	C1	N3	49.087	N2	C1	H4	117.542
N2	C1	H5	117.542	N3	C1	H4	117.542
N3	C1	H5	117.542	H4	C1	H5	118.895

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: G3B3

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	-0.162
2	N	-0.094
3	N	-0.094
4	H	0.175
5	H	0.175

	x	y	z	Total
	0.000	0.000	1.679	1.679
CHELPG
AIM
ESP

<r²>	29.576
(<r²>)^1/2	5.438

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)