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	hartrees
Energy at 0K	-132.209481
Energy at 298.15K	-132.212239
HF Energy	-131.773430
Nuclear repulsion energy	63.107878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3214	1.82
2	A'	3367	3160	30.48
3	A'	1824	1712	4.17
4	A'	1426	1338	16.98
5	A'	1130	1061	2.55
6	A'	926	869	20.83
7	A'	546	513	79.12
8	A"	3365	3158	9.05
9	A"	1204	1130	40.75
10	A"	1003	942	15.96
11	A"	716	672	5.23
12	A"	618	580	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.898	0.000
C2	-0.035	-0.477	0.640
C3	-0.035	-0.477	-0.640
H4	0.937	1.234	0.000
H5	-0.137	-0.898	1.624
H6	-0.137	-0.898	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5170	1.5170	1.0286	2.4240	2.4240
C2	1.5170		1.2795	2.0693	1.0754	2.3047
C3	1.5170	1.2795		2.0693	2.3047	1.0754
H4	1.0286	2.0693	2.0693		2.8876	2.8876
H5	2.4240	1.0754	2.3047	2.8876		3.2476
H6	2.4240	2.3047	1.0754	2.8876	3.2476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.056	N1	C2	H5	137.829
N1	C3	C2	65.056	N1	C3	H6	137.829
C2	N1	C3	49.888	C2	N1	H4	107.198
C2	C3	H6	156.221	C3	N1	H4	107.198
C3	C2	H5	156.221

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: MP3/6-31G*

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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