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	hartrees
Energy at 0K	-26.566320
Energy at 298.15K	-26.569162
HF Energy	-26.566320
Nuclear repulsion energy	33.653151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3029	17.27
2	A₁	1715	1656	26.42
3	A₁	1490	1439	2.11
4	A₁	1044	1008	3.26
5	A₂	975	942	0.00
6	B₁	3250	3139	29.58
7	B₁	1136	1097	2.96
8	B₂	991	957	49.73
9	B₂	821	793	17.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.816
N2	0.000	0.624	-0.545
N3	0.000	-0.624	-0.545
H4	0.944	0.000	1.369
H5	-0.944	0.000	1.369

	C1	N2	N3	H4	H5
C1		1.4971	1.4971	1.0942	1.0942
N2	1.4971		1.2473	2.2238	2.2238
N3	1.4971	1.2473		2.2238	2.2238
H4	1.0942	2.2238	2.2238		1.8878
H5	1.0942	2.2238	2.2238	1.8878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.381	C1	N3	N2	65.381
N2	C1	N3	49.237	N2	C1	H4	117.378
N2	C1	H5	117.378	N3	C1	H4	117.378
N3	C1	H5	117.378	H4	C1	H5	119.226

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/CEP-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	-0.505
2	N	0.042
3	N	0.042
4	H	0.210
5	H	0.210

	x	y	z	Total
	0.000	0.000	1.855	1.855
CHELPG
AIM
ESP

<r²>	25.952
(<r²>)^1/2	5.094

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)