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	hartrees
Energy at 0K	-147.811807
Energy at 298.15K	-147.814596
HF Energy	-147.811807
Nuclear repulsion energy	62.192874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3072	0.00
2	A₁	1543	1473	0.35
3	A₁	1402	1338	13.46
4	A₁	928	886	5.79
5	A₂	971	927	0.00
6	B₁	3355	3203	5.73
7	B₁	1107	1057	2.07
8	B₂	992	947	83.30
9	B₂	741	708	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
N2	0.000	0.633	-0.558
N3	0.000	-0.633	-0.558
H4	0.940	0.000	1.371
H5	-0.940	0.000	1.371

	C1	N2	N3	H4	H5
C1		1.5384	1.5384	1.0770	1.0770
N2	1.5384		1.2651	2.2367	2.2367
N3	1.5384	1.2651		2.2367	2.2367
H4	1.0770	2.2367	2.2367		1.8793
H5	1.0770	2.2367	2.2367	1.8793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.723	C1	N3	N2	65.723
N2	C1	N3	48.554	N2	C1	H4	116.450
N2	C1	H5	116.450	N3	C1	H4	116.450
N3	C1	H5	116.450	H4	C1	H5	121.500

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: mPW1PW91/3-21G

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	-0.269
2	N	-0.131
3	N	-0.131
4	H	0.265
5	H	0.265

	x	y	z	Total
	0.000	0.000	1.962	1.962
CHELPG
AIM
ESP

<r²>	30.818
(<r²>)^1/2	5.551

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)