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	hartrees
Energy at 0K	-132.604859
Energy at 298.15K	-132.607908
HF Energy	-132.436662
Nuclear repulsion energy	63.755370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3095	1.56
2	A'	3134	2991	20.29
3	A'	1708	1630	8.78
4	A'	1531	1461	0.05
5	A'	1307	1247	9.89
6	A'	1066	1017	0.16
7	A'	1010	964	57.70
8	A'	670	640	12.53
9	A"	3228	3080	18.20
10	A"	1130	1078	1.53
11	A"	990	945	0.17
12	A"	811	774	16.96

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.164	0.000
C2	0.000	0.743	0.000
C3	0.658	-0.535	0.000
H4	0.041	1.822	0.000
H5	1.037	-0.960	0.920
H6	1.037	-0.960	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2544	1.5684	2.1832	2.2588	2.2588
C2	1.2544		1.4373	1.0793	2.1961	2.1961
C3	1.5684	1.4373		2.4360	1.0820	1.0820
H4	2.1832	1.0793	2.4360		3.0947	3.0947
H5	2.2588	2.1961	1.0820	3.0947		1.8394
H6	2.2588	2.1961	1.0820	3.0947	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.905	N1	C2	H4	138.495
N1	C3	C2	49.095	N1	C3	H5	115.699
N1	C3	H6	115.699	C2	N1	C3	60.000
C2	C3	N1	49.095	C2	C3	H5	120.664
C2	C3	H6	120.664	C3	C2	H4	150.600
H5	C3	H6	116.424

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

using model chemistry: B2PLYP=FULL/TZVP

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=FULL/TZVP

States and conformations

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