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	hartrees
Energy at 0K	-132.632438
Energy at 298.15K
HF Energy	-132.439981
Nuclear repulsion energy	63.835621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3232	1.02
2	A'	3125	3125	20.37
3	A'	1704	1704	9.02
4	A'	1521	1521	0.28
5	A'	1306	1306	8.85
6	A'	1059	1059	0.09
7	A'	1003	1003	53.21
8	A'	676	676	12.77
9	A"	3218	3218	14.84
10	A"	1122	1122	1.65
11	A"	990	990	0.37
12	A"	803	803	17.53

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.166	0.000
C2	0.000	0.743	0.000
C3	0.657	-0.533	0.000
H4	0.039	1.821	0.000
H5	1.036	-0.958	0.919
H6	1.036	-0.958	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2539	1.5650	2.1820	2.2546	2.2546
C2	1.2539		1.4349	1.0787	2.1931	2.1931
C3	1.5650	1.4349		2.4336	1.0810	1.0810
H4	2.1820	1.0787	2.4336		3.0918	3.0918
H5	2.2546	2.1931	1.0810	3.0918		1.8377
H6	2.2546	2.1931	1.0810	3.0918	1.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.822	N1	C2	H4	138.482
N1	C3	C2	49.178	N1	C3	H5	115.670
N1	C3	H6	115.670	C2	N1	C3	60.000
C2	C3	N1	49.178	C2	C3	H5	120.660
C2	C3	H6	120.660	C3	C2	H4	150.696
H5	C3	H6	116.431

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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 CHNCH2 (2H-Azirine)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)