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	hartrees
Energy at 0K	-132.474691
Energy at 298.15K	-132.477468
HF Energy	-132.474691
Nuclear repulsion energy	63.384103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3238	3.26
2	A'	3376	3225	12.43
3	A'	1817	1735	9.17
4	A'	1359	1299	11.81
5	A'	1101	1052	7.21
6	A'	916	875	30.24
7	A'	577	551	100.20
8	A"	3327	3179	18.68
9	A"	1177	1125	50.14
10	A"	977	933	14.05
11	A"	766	732	8.57
12	A"	592	565	7.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.890	0.000
C2	-0.034	-0.473	0.639
C3	-0.034	-0.473	-0.639
H4	0.931	1.236	0.000
H5	-0.139	-0.892	1.625
H6	-0.139	-0.892	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5051	1.5051	1.0261	2.4133	2.4133
C2	1.5051		1.2778	2.0645	1.0761	2.3044
C3	1.5051	1.2778		2.0645	2.3044	1.0761
H4	1.0261	2.0645	2.0645		2.8832	2.8832
H5	2.4133	1.0761	2.3044	2.8832		3.2496
H6	2.4133	2.3044	1.0761	2.8832	3.2496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.882	N1	C2	H5	137.817
N1	C3	C2	64.882	N1	C3	H6	137.817
C2	N1	C3	50.236	C2	N1	H4	107.796
C2	C3	H6	156.367	C3	N1	H4	107.796
C3	C2	H5	156.367

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.406
2	C	-0.127
3	C	-0.127
4	H	0.283
5	H	0.189
6	H	0.189

	x	y	z	Total
	1.289	-1.717	0.000	2.147
CHELPG
AIM
ESP

	x	y	z
x	3.079	0.154	0.000
y	0.154	4.384	0.000
z	0.000	0.000	4.927

<r²>	33.483
(<r²>)^1/2	5.786