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	hartrees
Energy at 0K	-132.659073
Energy at 298.15K	-132.661777
HF Energy	-132.659073
Nuclear repulsion energy	63.033224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3219	0.15
2	A'	3258	3138	54.45
3	A'	1783	1717	6.20
4	A'	1395	1344	11.39
5	A'	1070	1031	1.67
6	A'	889	856	24.66
7	A'	559	538	85.27
8	A"	3279	3158	4.00
9	A"	1174	1131	41.29
10	A"	951	916	16.51
11	A"	726	700	5.13
12	A"	544	524	5.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.903	0.000
C2	-0.036	-0.480	0.638
C3	-0.036	-0.480	-0.638
H4	0.940	1.230	0.000
H5	-0.128	-0.899	1.624
H6	-0.128	-0.899	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5229	1.5229	1.0298	2.4276	2.4276
C2	1.5229		1.2756	2.0699	1.0753	2.3019
C3	1.5229	1.2756		2.0699	2.3019	1.0753
H4	1.0298	2.0699	2.0699		2.8832	2.8832
H5	2.4276	1.0753	2.3019	2.8832		3.2474
H6	2.4276	2.3019	1.0753	2.8832	3.2474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.240	N1	C2	H5	137.575
N1	C3	C2	65.240	N1	C3	H6	137.575
C2	N1	C3	49.521	C2	N1	H4	106.771
C2	C3	H6	156.463	C3	N1	H4	106.771
C3	C2	H5	156.463

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	-0.470
2	C	-0.116
3	C	-0.116
4	H	0.286
5	H	0.208
6	H	0.208

	x	y	z	Total
	1.222	-1.668	0.000	2.067
CHELPG
AIM
ESP

	x	y	z
x	2.571	0.383	0.000
y	0.383	3.899	0.000
z	0.000	0.000	4.654

<r²>	33.508
(<r²>)^1/2	5.789