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	hartrees
Energy at 0K	-146.800827
Energy at 298.15K	-146.803638
HF Energy	-146.800827
Nuclear repulsion energy	60.939953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	2989	11.52
2	A₁	1651	1474	0.07
3	A₁	1503	1341	0.53
4	A₁	1153	1029	1.37
5	A₂	1013	904	0.00
6	B₁	3524	3145	0.02
7	B₁	1131	1010	5.50
8	B₂	1089	972	32.84
9	B₂	924	825	5.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.831
N2	0.000	0.666	-0.556
N3	0.000	-0.666	-0.556
H4	0.944	0.000	1.398
H5	-0.944	0.000	1.398

	C1	N2	N3	H4	H5
C1		1.5380	1.5380	1.1009	1.1009
N2	1.5380		1.3324	2.2693	2.2693
N3	1.5380	1.3324		2.2693	2.2693
H4	1.1009	2.2693	2.2693		1.8873
H5	1.1009	2.2693	2.2693	1.8873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	64.332	C1	N3	N2	64.332
N2	C1	N3	51.336	N2	C1	H4	117.660
N2	C1	H5	117.660	N3	C1	H4	117.660
N3	C1	H5	117.660	H4	C1	H5	117.998

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/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	-0.077
2	N	-0.062
3	N	-0.062
4	H	0.101
5	H	0.101

	x	y	z	Total
	0.000	0.000	1.499	1.499
CHELPG
AIM
ESP

<r²>	30.699
(<r²>)^1/2	5.541

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)