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	hartrees
Energy at 0K	-132.529589
Energy at 298.15K	-132.532379
HF Energy	-132.529589
Nuclear repulsion energy	63.608884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3367	19.53
2	A'	3366	3366	0.54
3	A'	1809	1809	8.18
4	A'	1381	1381	13.32
5	A'	1089	1089	6.58
6	A'	912	912	28.78
7	A'	580	580	81.59
8	A"	3304	3304	16.45
9	A"	1174	1174	40.61
10	A"	983	983	16.73
11	A"	785	785	6.36
12	A"	593	593	5.07

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.889	0.000
C2	-0.036	-0.473	0.634
C3	-0.036	-0.473	-0.634
H4	0.927	1.232	0.000
H5	-0.124	-0.893	1.618
H6	-0.124	-0.893	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5023	1.5023	1.0222	2.4083	2.4083
C2	1.5023		1.2688	2.0583	1.0730	2.2928
C3	1.5023	1.2688		2.0583	2.2928	1.0730
H4	1.0222	2.0583	2.0583		2.8700	2.8700
H5	2.4083	1.0730	2.2928	2.8700		3.2357
H6	2.4083	2.2928	1.0730	2.8700	3.2357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.019	N1	C2	H5	137.896
N1	C3	C2	65.019	N1	C3	H6	137.896
C2	N1	C3	49.961	C2	N1	H4	107.720
C2	C3	H6	156.425	C3	N1	H4	107.720
C3	C2	H5	156.425

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.351
2	C	-0.096
3	C	-0.096
4	H	0.152
5	H	0.196
6	H	0.196

	x	y	z	Total
	1.122	-1.577	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	3.230	0.278	0.000
y	0.278	4.409	0.000
z	0.000	0.000	4.976

<r²>	33.210
(<r²>)^1/2	5.763