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	hartrees
Energy at 0K	-132.678633
Energy at 298.15K	-132.681379
HF Energy	-132.678633
Nuclear repulsion energy	63.149714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3226	1.42
2	A'	3278	3159	33.33
3	A'	1787	1722	8.90
4	A'	1361	1311	9.31
5	A'	1066	1027	1.85
6	A'	892	860	26.03
7	A'	584	562	90.27
8	A"	3286	3167	13.03
9	A"	1158	1116	42.52
10	A"	973	938	15.56
11	A"	762	735	7.41
12	A"	548	528	5.10

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.901	0.000
C2	-0.036	-0.479	0.637
C3	-0.036	-0.479	-0.637
H4	0.938	1.232	0.000
H5	-0.128	-0.899	1.620
H6	-0.128	-0.899	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5197	1.5197	1.0285	2.4240	2.4240
C2	1.5197		1.2731	2.0685	1.0739	2.2976
C3	1.5197	1.2731		2.0685	2.2976	1.0739
H4	1.0285	2.0685	2.0685		2.8815	2.8815
H5	2.4240	1.0739	2.2976	2.8815		3.2407
H6	2.4240	2.2976	1.0739	2.8815	3.2407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.236	N1	C2	H5	137.676
N1	C3	C2	65.236	N1	C3	H6	137.676
C2	N1	C3	49.528	C2	N1	H4	106.953
C2	C3	H6	156.361	C3	N1	H4	106.953
C3	C2	H5	156.361

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

using model chemistry: TPSSh/TZVP

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	-0.331
2	C	-0.077
3	C	-0.077
4	H	0.196
5	H	0.144
6	H	0.144

	x	y	z	Total
	1.224	-1.687	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	3.019	0.346	0.000
y	0.346	4.286	0.000
z	0.000	0.000	4.921

<r²>	33.557
(<r²>)^1/2	5.793