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	hartrees
Energy at 0K	-132.359125
Energy at 298.15K	-132.362163
HF Energy	-131.861388
Nuclear repulsion energy	63.406263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3094	1.13
2	A'	3161	2994	16.87
3	A'	1661	1573	4.55
4	A'	1534	1453	0.31
5	A'	1310	1241	8.97
6	A'	1050	995	0.11
7	A'	1010	956	59.94
8	A'	680	644	9.31
9	A"	3264	3092	18.33
10	A"	1136	1076	1.11
11	A"	999	946	0.67
12	A"	785	743	19.40

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.175	0.000
C2	0.000	0.751	0.000
C3	0.662	-0.532	0.000
H4	0.029	1.833	0.000
H5	1.036	-0.961	0.923
H6	1.036	-0.961	-0.923

	N1	C2	C3	H4	H5	H6
N1		1.2693	1.5712	2.1993	2.2575	2.2575
C2	1.2693		1.4441	1.0822	2.2040	2.2040
C3	1.5712	1.4441		2.4484	1.0846	1.0846
H4	2.1993	1.0822	2.4484		3.1100	3.1100
H5	2.2575	2.2040	1.0846	3.1100		1.8468
H6	2.2575	2.2040	1.0846	3.1100	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.432	N1	C2	H4	138.412
N1	C3	C2	49.568	N1	C3	H5	115.202
N1	C3	H6	115.202	C2	N1	C3	60.000
C2	C3	N1	49.568	C2	C3	H5	120.623
C2	C3	H6	120.623	C3	C2	H4	151.156
H5	C3	H6	116.718

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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