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	hartrees
Energy at 0K	-131.017505
Energy at 298.15K	-131.020485
HF Energy	-131.017505
Nuclear repulsion energy	62.585601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3243	6.30
2	A'	3490	3161	19.29
3	A'	1885	1707	6.86
4	A'	1484	1344	22.27
5	A'	1092	989	0.69
6	A'	904	818	18.51
7	A'	765	692	131.32
8	A"	3509	3178	23.65
9	A"	1246	1129	46.43
10	A"	1106	1002	14.41
11	A"	959	869	11.01
12	A"	635	575	5.68

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.932	0.000
C2	-0.037	-0.495	0.632
C3	-0.037	-0.495	-0.632
H4	0.925	1.264	0.000
H5	-0.109	-0.926	1.593
H6	-0.109	-0.926	-1.593

	N1	C2	C3	H4	H5	H6
N1		1.5605	1.5605	1.0179	2.4491	2.4491
C2	1.5605		1.2639	2.1017	1.0563	2.2680
C3	1.5605	1.2639		2.1017	2.2680	1.0563
H4	1.0179	2.1017	2.1017		2.8989	2.8989
H5	2.4491	1.0563	2.2680	2.8989		3.1869
H6	2.4491	2.2680	1.0563	2.8989	3.1869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.112	N1	C2	H5	137.915
N1	C3	C2	66.112	N1	C3	H6	137.915
C2	N1	C3	47.777	C2	N1	H4	107.318
C2	C3	H6	155.535	C3	N1	H4	107.318
C3	C2	H5	155.535

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

using model chemistry: HF/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	-0.566
2	C	-0.138
3	C	-0.138
4	H	0.289
5	H	0.276
6	H	0.276

	x	y	z	Total
	1.546	-2.098	0.000	2.606
CHELPG
AIM
ESP

	x	y	z
x	1.702	0.449	0.000
y	0.449	3.414	0.000
z	0.000	0.000	4.237

<r²>	34.091
(<r²>)^1/2	5.839