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	hartrees
Energy at 0K	-132.400756
Energy at 298.15K	-132.403856
HF Energy	-131.879608
Nuclear repulsion energy	63.970834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3087	0.84
2	A'	3175	2964	19.20
3	A'	1791	1673	9.26
4	A'	1562	1459	0.05
5	A'	1355	1265	9.47
6	A'	1101	1028	0.20
7	A'	1044	975	50.39
8	A'	721	673	11.92
9	A"	3268	3052	20.19
10	A"	1152	1075	2.36
11	A"	1012	945	0.07
12	A"	828	774	18.03

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.163	0.000
C2	0.000	0.740	0.000
C3	0.654	-0.534	0.000
H4	0.046	1.815	0.000
H5	1.036	-0.957	0.918
H6	1.036	-0.957	-0.918

	N1	C2	C3	H4	H5	H6
N1		1.2491	1.5628	2.1767	2.2548	2.2548
C2	1.2491		1.4320	1.0761	2.1902	2.1902
C3	1.5628	1.4320		2.4264	1.0807	1.0807
H4	2.1767	1.0761	2.4264		3.0837	3.0837
H5	2.2548	2.1902	1.0807	3.0837		1.8361
H6	2.2548	2.1902	1.0807	3.0837	1.8361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.936	N1	C2	H4	138.699
N1	C3	C2	49.064	N1	C3	H5	115.871
N1	C3	H6	115.871	C2	N1	C3	60.000
C2	C3	N1	49.064	C2	C3	H5	120.663
C2	C3	H6	120.663	C3	C2	H4	150.365
H5	C3	H6	116.310

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

using model chemistry: MP3=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: MP3=FULL/TZVP

States and conformations

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