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	hartrees
Energy at 0K	-147.291418
Energy at 298.15K	-147.294127
HF Energy	-146.939251
Nuclear repulsion energy	60.972805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3093	0.00
2	A₁	1528	1481	0.09
3	A₁	1252	1213	8.20
4	A₁	853	827	6.06
5	A₂	947	918	0.00
6	B₁	3324	3222	5.87
7	B₁	1085	1051	2.16
8	B₂	969	939	64.40
9	B₂	655	635	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
N2	0.000	0.646	-0.570
N3	0.000	-0.646	-0.570
H4	0.944	0.000	1.391
H5	-0.944	0.000	1.391

	C1	N2	N3	H4	H5
C1		1.5754	1.5754	1.0799	1.0799
N2	1.5754		1.2920	2.2701	2.2701
N3	1.5754	1.2920		2.2701	2.2701
H4	1.0799	2.2701	2.2701		1.8886
H5	1.0799	2.2701	2.2701	1.8886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.791	C1	N3	N2	65.791
N2	C1	N3	48.418	N2	C1	H4	116.260
N2	C1	H5	116.260	N3	C1	H4	116.260
N3	C1	H5	116.260	H4	C1	H5	121.960

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: QCISD/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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All results from a given calculation for CH2N2 (diazirine)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)