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	hartrees
Energy at 0K	-132.667538
Energy at 298.15K	-132.670287
HF Energy	-132.667538
Nuclear repulsion energy	63.068032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3349	0.80
2	A'	3272	3272	40.71
3	A'	1782	1782	6.04
4	A'	1377	1377	11.27
5	A'	1069	1069	1.73
6	A'	896	896	24.50
7	A'	580	580	81.42
8	A"	3286	3286	9.48
9	A"	1164	1164	40.71
10	A"	968	968	16.01
11	A"	761	761	5.00
12	A"	553	553	4.94

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.903	0.000
C2	-0.037	-0.479	0.638
C3	-0.037	-0.479	-0.638
H4	0.942	1.223	0.000
H5	-0.122	-0.898	1.623
H6	-0.122	-0.898	-1.623

	N1	C2	C3	H4	H5	H6
N1		1.5224	1.5224	1.0294	2.4261	2.4261
C2	1.5224		1.2752	2.0646	1.0739	2.3005
C3	1.5224	1.2752		2.0646	2.3005	1.0739
H4	1.0294	2.0646	2.0646		2.8751	2.8751
H5	2.4261	1.0739	2.3005	2.8751		3.2455
H6	2.4261	2.3005	1.0739	2.8751	3.2455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.240	N1	C2	H5	137.598
N1	C3	C2	65.240	N1	C3	H6	137.598
C2	N1	C3	49.520	C2	N1	H4	106.404
C2	C3	H6	156.535	C3	N1	H4	106.404
C3	C2	H5	156.535

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

using model chemistry: TPSSh/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	-0.354
2	C	-0.025
3	C	-0.025
4	H	0.189
5	H	0.108
6	H	0.108

	x	y	z	Total
	1.179	-1.645	0.000	2.024
CHELPG
AIM
ESP

	x	y	z
x	2.628	0.379	0.000
y	0.379	3.946	0.000
z	0.000	0.000	4.720

<r²>	33.458
(<r²>)^1/2	5.784