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	hartrees
Energy at 0K	-132.485386
Energy at 298.15K	-132.487961
HF Energy	-132.485386
Nuclear repulsion energy	62.684451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3230	0.12
2	A'	3164	3131	57.58
3	A'	1744	1726	4.92
4	A'	1362	1348	10.69
5	A'	1037	1026	0.83
6	A'	855	846	24.48
7	A'	512	507	81.11
8	A"	3203	3169	3.80
9	A"	1144	1132	39.52
10	A"	905	895	16.86
11	A"	680	673	5.36
12	A"	483	478	5.25

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.907	0.000
C2	-0.035	-0.481	0.642
C3	-0.035	-0.481	-0.642
H4	0.951	1.232	0.000
H5	-0.139	-0.905	1.634
H6	-0.139	-0.905	-1.634

	N1	C2	C3	H4	H5	H6
N1		1.5296	1.5296	1.0388	2.4423	2.4423
C2	1.5296		1.2836	2.0782	1.0836	2.3168
C3	1.5296	1.2836		2.0782	2.3168	1.0836
H4	1.0388	2.0782	2.0782		2.9021	2.9021
H5	2.4423	1.0836	2.3168	2.9021		3.2671
H6	2.4423	2.3168	1.0836	2.9021	3.2671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.193	N1	C2	H5	137.674
N1	C3	C2	65.193	N1	C3	H6	137.674
C2	N1	C3	49.615	C2	N1	H4	106.453
C2	C3	H6	156.247	C3	N1	H4	106.453
C3	C2	H5	156.247

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

using model chemistry: PBEPBE/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	-0.456
2	C	-0.125
3	C	-0.125
4	H	0.287
5	H	0.210
6	H	0.210

	x	y	z	Total
	1.190	-1.616	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	2.634	0.399	0.000
y	0.399	3.947	0.000
z	0.000	0.000	4.720

<r²>	33.825
(<r²>)^1/2	5.816