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	hartrees
Energy at 0K	-132.580264
Energy at 298.15K	-132.582998
HF Energy	-132.388421
Nuclear repulsion energy	63.278019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3236	2.01
2	A'	3364	3228	12.11
3	A'	1767	1695	10.48
4	A'	1371	1315	12.39
5	A'	1057	1014	4.00
6	A'	891	854	30.03
7	A'	569	546	77.21
8	A"	3305	3171	17.69
9	A"	1154	1107	39.86
10	A"	986	946	17.83
11	A"	768	737	5.19
12	A"	534	513	2.82

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.900	0.000
C2	-0.036	-0.478	0.636
C3	-0.036	-0.478	-0.636
H4	0.928	1.236	0.000
H5	-0.120	-0.899	1.615
H6	-0.120	-0.899	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5174	1.5174	1.0210	2.4184	2.4184
C2	1.5174		1.2723	2.0668	1.0686	2.2916
C3	1.5174	1.2723		2.0668	2.2916	1.0686
H4	1.0210	2.0668	2.0668		2.8742	2.8742
H5	2.4184	1.0686	2.2916	2.8742		3.2300
H6	2.4184	2.2916	1.0686	2.8742	3.2300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.213	N1	C2	H5	137.844
N1	C3	C2	65.213	N1	C3	H6	137.844
C2	N1	C3	49.573	C2	N1	H4	107.404
C2	C3	H6	156.345	C3	N1	H4	107.404
C3	C2	H5	156.345

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

using model chemistry: B2PLYP=FULL/aug-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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