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	hartrees
Energy at 0K	-148.690784
Energy at 298.15K	-148.693675
HF Energy	-148.690784
Nuclear repulsion energy	64.482775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3016	5.84
2	A₁	1775	1694	22.35
3	A₁	1506	1438	2.49
4	A₁	1096	1046	2.34
5	A₂	1005	959	0.00
6	B₁	3278	3130	11.12
7	B₁	1154	1102	4.09
8	B₂	1031	985	26.00
9	B₂	880	840	19.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
N2	0.000	0.610	-0.535
N3	0.000	-0.610	-0.535
H4	0.933	0.000	1.349
H5	-0.933	0.000	1.349

	C1	N2	N3	H4	H5
C1		1.4674	1.4674	1.0825	1.0825
N2	1.4674		1.2190	2.1890	2.1890
N3	1.4674	1.2190		2.1890	2.1890
H4	1.0825	2.1890	2.1890		1.8653
H5	1.0825	2.1890	2.1890	1.8653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.457	C1	N3	N2	65.457
N2	C1	N3	49.086	N2	C1	H4	117.499
N2	C1	H5	117.499	N3	C1	H4	117.499
N3	C1	H5	117.499	H4	C1	H5	118.993

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.239
2	N	-0.042
3	N	-0.042
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	1.621	1.621
CHELPG
AIM
ESP

<r²>	29.219
(<r²>)^1/2	5.405

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)