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	hartrees
Energy at 0K	-146.765636
Energy at 298.15K	-146.768464
HF Energy	-146.765636
Nuclear repulsion energy	61.183265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	2983	12.55
2	A₁	1671	1479	0.11
3	A₁	1521	1346	0.67
4	A₁	1181	1045	1.03
5	A₂	1023	906	0.00
6	B₁	3545	3138	0.00
7	B₁	1139	1008	5.28
8	B₂	1109	981	32.63
9	B₂	941	833	6.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.825
N2	0.000	0.664	-0.553
N3	0.000	-0.664	-0.553
H4	0.942	0.000	1.393
H5	-0.942	0.000	1.393

	C1	N2	N3	H4	H5
C1		1.5297	1.5297	1.1000	1.1000
N2	1.5297		1.3284	2.2616	2.2616
N3	1.5297	1.3284		2.2616	2.2616
H4	1.1000	2.2616	2.2616		1.8840
H5	1.1000	2.2616	2.2616	1.8840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	64.265	C1	N3	N2	64.265
N2	C1	N3	51.470	N2	C1	H4	117.716
N2	C1	H5	117.716	N3	C1	H4	117.716
N3	C1	H5	117.716	H4	C1	H5	117.831

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3PW91/STO-3G

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	-0.086
2	N	-0.061
3	N	-0.061
4	H	0.105
5	H	0.105

	x	y	z	Total
	0.000	0.000	1.506	1.506
CHELPG
AIM
ESP

<r²>	30.524
(<r²>)^1/2	5.525

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)