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	hartrees
Energy at 0K	-148.573634
Energy at 298.15K	-148.576502
HF Energy	-148.419784
Nuclear repulsion energy	63.891325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3032	4.48
2	A₁	1675	1590	18.69
3	A₁	1530	1453	4.12
4	A₁	1061	1007	2.68
5	A₂	1007	956	0.00
6	B₁	3311	3143	15.26
7	B₁	1169	1110	4.31
8	B₂	1021	969	37.39
9	B₂	842	799	11.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.805
N2	0.000	0.619	-0.538
N3	0.000	-0.619	-0.538
H4	-0.933	0.000	1.353
H5	0.933	0.000	1.353

	C1	N2	N3	H4	H5
C1		1.4788	1.4788	1.0822	1.0822
N2	1.4788		1.2383	2.1979	2.1979
N3	1.4788	1.2383		2.1979	2.1979
H4	1.0822	2.1979	2.1979		1.8660
H5	1.0822	2.1979	2.1979	1.8660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.248	C1	N3	N2	65.248
N2	C1	N3	49.505	N2	C1	H4	117.399
N2	C1	H5	117.399	N3	C1	H4	117.399
N3	C1	H5	117.399	H4	C1	H5	119.106

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B2PLYP/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	-0.155
2	N	-0.109
3	N	-0.109
4	H	0.187
5	H	0.187

<r²>	29.688
(<r²>)^1/2	5.449

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)