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	hartrees
Energy at 0K	-132.614048
Energy at 298.15K	-132.616616
HF Energy	-132.614048
Nuclear repulsion energy	62.376245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3247	0.47
2	A'	3155	3143	48.47
3	A'	1729	1722	5.65
4	A'	1343	1338	10.31
5	A'	1005	1002	0.28
6	A'	837	834	20.64
7	A'	534	531	74.38
8	A"	3201	3188	6.46
9	A"	1118	1113	38.25
10	A"	923	919	18.07
11	A"	711	709	4.52
12	A"	442	440	3.28

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.921	0.000
C2	-0.037	-0.487	0.641
C3	-0.037	-0.487	-0.641
H4	0.953	1.232	0.000
H5	-0.125	-0.915	1.629
H6	-0.125	-0.915	-1.629

	N1	C2	C3	H4	H5	H6
N1		1.5472	1.5472	1.0381	2.4555	2.4555
C2	1.5472		1.2820	2.0850	1.0797	2.3112
C3	1.5472	1.2820		2.0850	2.3112	1.0797
H4	1.0381	2.0850	2.0850		2.9022	2.9022
H5	2.4555	1.0797	2.3112	2.9022		3.2572
H6	2.4555	2.3112	1.0797	2.9022	3.2572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.526	N1	C2	H5	137.667
N1	C3	C2	65.526	N1	C3	H6	137.667
C2	N1	C3	48.948	C2	N1	H4	105.820
C2	C3	H6	156.165	C3	N1	H4	105.820
C3	C2	H5	156.165

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.333
2	C	-0.031
3	C	-0.031
4	H	0.181
5	H	0.107
6	H	0.107

	x	y	z	Total
	1.151	-1.641	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	2.691	0.402	0.000
y	0.402	4.077	0.000
z	0.000	0.000	4.802

<r²>	34.122
(<r²>)^1/2	5.841