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	hartrees
Energy at 0K	-132.304326
Energy at 298.15K	-132.307228
HF Energy	-131.828471
Nuclear repulsion energy	63.854649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3250	10.50
2	A'	3467	3212	2.49
3	A'	1854	1718	7.64
4	A'	1429	1324	16.95
5	A'	1140	1057	8.69
6	A'	955	884	28.63
7	A'	617	572	79.95
8	A"	3400	3150	19.78
9	A"	1213	1124	41.64
10	A"	1047	970	16.47
11	A"	824	764	5.69
12	A"	661	613	3.95

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.888	0.000
C2	-0.036	-0.472	0.632
C3	-0.036	-0.472	-0.632
H4	0.918	1.225	0.000
H5	-0.116	-0.888	1.609
H6	-0.116	-0.888	-1.609

	N1	C2	C3	H4	H5	H6
N1		1.4996	1.4996	1.0123	2.3974	2.3974
C2	1.4996		1.2637	2.0472	1.0646	2.2800
C3	1.4996	1.2637		2.0472	2.2800	1.0646
H4	1.0123	2.0472	2.0472		2.8500	2.8500
H5	2.3974	1.0646	2.2800	2.8500		3.2171
H6	2.3974	2.2800	1.0646	2.8500	3.2171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.081	N1	C2	H5	137.808
N1	C3	C2	65.081	N1	C3	H6	137.808
C2	N1	C3	49.838	C2	N1	H4	107.590
C2	C3	H6	156.559	C3	N1	H4	107.590
C3	C2	H5	156.559

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

using model chemistry: CID/cc-pVTZ

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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