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	hartrees
Energy at 0K	-132.368615
Energy at 298.15K	-132.371400
HF Energy	-131.826943
Nuclear repulsion energy	63.262063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3189	2.77
2	A'	3385	3186	14.33
3	A'	1776	1671	7.47
4	A'	1395	1313	15.33
5	A'	1096	1032	4.53
6	A'	910	856	25.30
7	A'	565	532	73.42
8	A"	3325	3130	15.10
9	A"	1175	1106	38.58
10	A"	1003	944	15.86
11	A"	752	707	4.27
12	A"	602	567	3.59

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.898	0.000
C2	-0.036	-0.477	0.638
C3	-0.036	-0.477	-0.638
H4	0.931	1.223	0.000
H5	-0.119	-0.896	1.619
H6	-0.119	-0.896	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5157	1.5157	1.0210	2.4184	2.4184
C2	1.5157		1.2762	2.0575	1.0703	2.2974
C3	1.5157	1.2762		2.0575	2.2974	1.0703
H4	1.0210	2.0575	2.0575		2.8666	2.8666
H5	2.4184	1.0703	2.2974	2.8666		3.2384
H6	2.4184	2.2974	1.0703	2.8666	3.2384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.104	N1	C2	H5	137.862
N1	C3	C2	65.104	N1	C3	H6	137.862
C2	N1	C3	49.793	C2	N1	H4	106.780
C2	C3	H6	156.448	C3	N1	H4	106.780
C3	C2	H5	156.448

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

using model chemistry: CCSD/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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