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	hartrees
Energy at 0K	-132.282794
Energy at 298.15K	-132.285593
HF Energy	-131.809459
Nuclear repulsion energy	63.095498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3239	13.02
2	A'	3389	3237	12.36
3	A'	1776	1696	5.68
4	A'	1393	1330	13.93
5	A'	1114	1064	3.53
6	A'	918	877	22.29
7	A'	569	544	78.63
8	A"	3328	3179	11.72
9	A"	1184	1131	37.70
10	A"	996	951	13.91
11	A"	754	720	4.96
12	A"	619	591	3.06

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.899	0.000
C2	-0.036	-0.477	0.641
C3	-0.036	-0.477	-0.641
H4	0.937	1.221	0.000
H5	-0.128	-0.897	1.626
H6	-0.128	-0.897	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5180	1.5180	1.0246	2.4243	2.4243
C2	1.5180		1.2814	2.0593	1.0748	2.3069
C3	1.5180	1.2814		2.0593	2.3069	1.0748
H4	1.0246	2.0593	2.0593		2.8747	2.8747
H5	2.4243	1.0748	2.3069	2.8747		3.2515
H6	2.4243	2.3069	1.0748	2.8747	3.2515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.035	N1	C2	H5	137.816
N1	C3	C2	65.035	N1	C3	H6	137.816
C2	N1	C3	49.930	C2	N1	H4	106.553
C2	C3	H6	156.419	C3	N1	H4	106.553
C3	C2	H5	156.419

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

using model chemistry: CCD/6-311G**

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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