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	hartrees
Energy at 0K	-131.789230
Energy at 298.15K	-131.792228
HF Energy	-131.789230
Nuclear repulsion energy	64.176389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3289	7.23
2	A'	3546	3206	3.44
3	A'	1937	1751	14.36
4	A'	1461	1321	19.04
5	A'	1185	1071	19.26
6	A'	1004	908	37.27
7	A'	688	622	123.57
8	A"	3478	3145	23.02
9	A"	1268	1147	56.89
10	A"	1108	1002	14.60
11	A"	894	808	11.47
12	A"	708	640	9.27

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.879	0.000
C2	-0.035	-0.470	0.629
C3	-0.035	-0.470	-0.629
H4	0.903	1.247	0.000
H5	-0.120	-0.880	1.608
H6	-0.120	-0.880	-1.608

	N1	C2	C3	H4	H5	H6
N1		1.4882	1.4882	1.0071	2.3843	2.3843
C2	1.4882		1.2582	2.0545	1.0645	2.2758
C3	1.4882	1.2582		2.0545	2.2758	1.0645
H4	1.0071	2.0545	2.0545		2.8553	2.8553
H5	2.3843	1.0645	2.2758	2.8553		3.2157
H6	2.3843	2.2758	1.0645	2.8553	3.2157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.994	N1	C2	H5	137.518
N1	C3	C2	64.994	N1	C3	H6	137.518
C2	N1	C3	50.011	C2	N1	H4	109.325
C2	C3	H6	156.844	C3	N1	H4	109.325
C3	C2	H5	156.844

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

using model chemistry: HF/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	-0.436
2	C	-0.122
3	C	-0.122
4	H	0.271
5	H	0.204
6	H	0.204

	x	y	z	Total
	1.348	-1.849	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	2.931	0.164	0.000
y	0.164	4.145	0.000
z	0.000	0.000	4.839

<r²>	33.012
(<r²>)^1/2	5.746