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	hartrees
Energy at 0K	-131.708098
Energy at 298.15K	-131.710675
HF Energy	-131.708098
Nuclear repulsion energy	60.819203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3149	2.24
2	A'	2943	2806	73.17
3	A'	1703	1624	3.24
4	A'	1372	1308	12.35
5	A'	977	931	5.29
6	A'	795	758	8.36
7	A'	591	563	92.23
8	A"	3239	3088	8.23
9	A"	1102	1051	30.67
10	A"	921	878	20.05
11	A"	745	711	3.06
12	A"	430	410	2.73

Atom	x (Å)	y (Å)	z (Å)
N1	-0.040	0.969	0.000
C2	-0.040	-0.508	0.647
C3	-0.040	-0.508	-0.647
H4	0.995	1.229	0.000
H5	-0.119	-0.957	1.626
H6	-0.119	-0.957	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.6128	1.6128	1.0675	2.5219	2.5219
C2	1.6128		1.2945	2.1237	1.0794	2.3182
C3	1.6128	1.2945		2.1237	2.3182	1.0794
H4	1.0675	2.1237	2.1237		2.9439	2.9439
H5	2.5219	1.0794	2.3182	2.9439		3.2512
H6	2.5219	2.3182	1.0794	2.9439	3.2512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.339	N1	C2	H5	138.146
N1	C3	C2	66.339	N1	C3	H6	138.146
C2	N1	C3	47.321	C2	N1	H4	102.911
C2	C3	H6	155.009	C3	N1	H4	102.911
C3	C2	H5	155.009

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

using model chemistry: PBEPBE/3-21G*

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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Number	Element	Mulliken
1	N	-0.444
2	C	-0.118
3	C	-0.118
4	H	0.254
5	H	0.213
6	H	0.213

	x	y	z	Total
	1.315	-1.783	0.000	2.216
CHELPG
AIM
ESP

	x	y	z
x	2.025	0.464	0.000
y	0.464	3.552	0.000
z	0.000	0.000	4.285

<r²>	35.250
(<r²>)^1/2	5.937