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	hartrees
Energy at 0K	-132.485390
Energy at 298.15K	-132.487965
HF Energy	-132.485390
Nuclear repulsion energy	62.684584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3229	0.12
2	A'	3165	3133	57.55
3	A'	1745	1727	4.93
4	A'	1362	1348	10.71
5	A'	1037	1026	0.83
6	A'	855	846	24.48
7	A'	513	508	81.11
8	A"	3202	3169	3.80
9	A"	1144	1133	39.50
10	A"	905	896	16.85
11	A"	680	673	5.38
12	A"	483	478	5.27

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	2.0783	1.0836	2.3168
C3	1.5296	1.2836		2.0783	2.3168	1.0836
H4	1.0388	2.0783	2.0783		2.9022	2.9022
H5	2.4423	1.0836	2.3168	2.9022		3.2670
H6	2.4423	2.3168	1.0836	2.9022	3.2670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.193	N1	C2	H5	137.676
N1	C3	C2	65.193	N1	C3	H6	137.676
C2	N1	C3	49.614	C2	N1	H4	106.457
C2	C3	H6	156.243	C3	N1	H4	106.457
C3	C2	H5	156.243

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

using model chemistry: PBEPBEultrafine/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