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	hartrees
Energy at 0K	-148.594175
Energy at 298.15K	-148.597028
HF Energy	-148.594175
Nuclear repulsion energy	63.149625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3057	0.31
2	A₁	1637	1549	11.66
3	A₁	1524	1442	9.69
4	A₁	1017	962	2.94
5	A₂	995	942	0.00
6	B₁	3361	3181	10.37
7	B₁	1156	1094	2.63
8	B₂	1060	1004	65.84
9	B₂	799	757	8.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.823
N2	0.000	0.624	-0.548
N3	0.000	-0.624	-0.548
H4	0.931	0.000	1.365
H5	-0.931	0.000	1.365

	C1	N2	N3	H4	H5
C1		1.5060	1.5060	1.0776	1.0776
N2	1.5060		1.2482	2.2170	2.2170
N3	1.5060	1.2482		2.2170	2.2170
H4	1.0776	2.2170	2.2170		1.8627
H5	1.0776	2.2170	2.2170	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.517	C1	N3	N2	65.517
N2	C1	N3	48.967	N2	C1	H4	117.245
N2	C1	H5	117.245	N3	C1	H4	117.245
N3	C1	H5	117.245	H4	C1	H5	119.599

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: mPW1PW91/6-31G

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	-0.235
2	N	-0.096
3	N	-0.096
4	H	0.214
5	H	0.214

	x	y	z	Total
	0.000	0.000	2.025	2.025
CHELPG
AIM
ESP

<r²>	30.306
(<r²>)^1/2	5.505

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)