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	hartrees
Energy at 0K	-132.495237
Energy at 298.15K	-132.497991
HF Energy	-132.495237
Nuclear repulsion energy	63.234909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3248	2.28
2	A'	3352	3225	17.21
3	A'	1808	1740	9.73
4	A'	1358	1307	12.50
5	A'	1086	1045	8.39
6	A'	907	873	27.41
7	A'	554	533	80.53
8	A"	3312	3187	17.69
9	A"	1162	1118	40.70
10	A"	968	932	17.03
11	A"	741	713	4.65
12	A"	587	564	5.48

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.892	0.000
C2	-0.036	-0.474	0.640
C3	-0.036	-0.474	-0.640
H4	0.933	1.237	0.000
H5	-0.128	-0.898	1.630
H6	-0.128	-0.898	-1.630

	N1	C2	C3	H4	H5	H6
N1		1.5086	1.5086	1.0278	2.4225	2.4225
C2	1.5086		1.2801	2.0674	1.0806	2.3108
C3	1.5086	1.2801		2.0674	2.3108	1.0806
H4	1.0278	2.0674	2.0674		2.8874	2.8874
H5	2.4225	1.0806	2.3108	2.8874		3.2594
H6	2.4225	2.3108	1.0806	2.8874	3.2594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.896	N1	C2	H5	138.059
N1	C3	C2	64.896	N1	C3	H6	138.059
C2	N1	C3	50.208	C2	N1	H4	107.679
C2	C3	H6	156.332	C3	N1	H4	107.679
C3	C2	H5	156.332

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-0.428
2	C	0.563
3	C	0.563
4	H	0.009
5	H	-0.353
6	H	-0.353

	x	y	z	Total
	1.109	-1.561	0.000	1.915
CHELPG
AIM
ESP

	x	y	z
x	3.756	0.158	0.000
y	0.158	4.959	0.000
z	0.000	0.000	5.255

<r²>	33.593
(<r²>)^1/2	5.796