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	hartrees
Energy at 0K	-132.309086
Energy at 298.15K	-132.311905
HF Energy	-131.793309
Nuclear repulsion energy	63.298379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3243	2.50
2	A'	3411	3231	15.88
3	A'	1798	1703	4.85
4	A'	1412	1338	16.45
5	A'	1116	1057	3.72
6	A'	928	879	21.96
7	A'	590	559	64.57
8	A"	3361	3183	16.05
9	A"	1192	1129	37.69
10	A"	995	942	15.81
11	A"	752	712	3.75
12	A"	636	603	1.31

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.896	0.000
C2	-0.037	-0.476	0.638
C3	-0.037	-0.476	-0.638
H4	0.932	1.224	0.000
H5	-0.110	-0.891	1.623
H6	-0.110	-0.891	-1.623

	N1	C2	C3	H4	H5	H6
N1		1.5135	1.5135	1.0234	2.4151	2.4151
C2	1.5135		1.2757	2.0583	1.0711	2.2994
C3	1.5135	1.2757		2.0583	2.2994	1.0711
H4	1.0234	2.0583	2.0583		2.8619	2.8619
H5	2.4151	1.0711	2.2994	2.8619		3.2454
H6	2.4151	2.2994	1.0711	2.8619	3.2454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.076	N1	C2	H5	137.617
N1	C3	C2	65.076	N1	C3	H6	137.617
C2	N1	C3	49.848	C2	N1	H4	106.859
C2	C3	H6	156.854	C3	N1	H4	106.859
C3	C2	H5	156.854

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

using model chemistry: CCD/6-31G(2df,p)

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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