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	hartrees
Energy at 0K	-132.396408
Energy at 298.15K	-132.392133
HF Energy	-131.773925
Nuclear repulsion energy	64.076418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3609	32.51
2	A'	3550	3550	1.32
3	A'	1952	1952	6.39
4	A'	1500	1500	19.36
5	A'	1188	1188	13.80
6	A'	1001	1001	27.97
7	A'	682	682	84.51
8	A"	3480	3480	12.63
9	A"	1286	1286	49.40
10	A"	1091	1091	14.53
11	A"	876	876	8.64
12	A"	708	708	5.41

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.890	0.000
C2	-0.036	-0.474	0.627
C3	-0.036	-0.474	-0.627
H4	0.911	1.232	0.000
H5	-0.117	-0.888	1.607
H6	-0.117	-0.888	-1.607

	N1	C2	C3	H4	H5	H6
N1		1.5013	1.5013	1.0068	2.3983	2.3983
C2	1.5013		1.2544	2.0495	1.0672	2.2741
C3	1.5013	1.2544		2.0495	2.2741	1.0672
H4	1.0068	2.0495	2.0495		2.8524	2.8524
H5	2.3983	1.0672	2.2741	2.8524		3.2149
H6	2.3983	2.2741	1.0672	2.8524	3.2149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.308	N1	C2	H5	137.400
N1	C3	C2	65.308	N1	C3	H6	137.400
C2	N1	C3	49.384	C2	N1	H4	107.977
C2	C3	H6	156.713	C3	N1	H4	107.977
C3	C2	H5	156.713

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

using model chemistry: CBS-Q

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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