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	hartrees
Energy at 0K	-132.527744
Energy at 298.15K	-132.530544
HF Energy	-132.527744
Nuclear repulsion energy	63.606521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3238	14.37
2	A'	3364	3236	2.23
3	A'	1807	1738	9.44
4	A'	1375	1323	12.85
5	A'	1085	1044	8.38
6	A'	912	877	29.12
7	A'	582	560	79.53
8	A"	3300	3174	17.68
9	A"	1170	1126	40.99
10	A"	986	948	17.49
11	A"	787	757	5.70
12	A"	595	572	4.15

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	0.925	1.236	0.000
H5	-0.120	-0.894	1.617
H6	-0.120	-0.894	-1.617

	N1	C2	C3	H4	H5	H6
N1		1.5024	1.5024	1.0220	2.4085	2.4085
C2	1.5024		1.2688	2.0607	1.0726	2.2923
C3	1.5024	1.2688		2.0607	2.2923	1.0726
H4	1.0220	2.0607	2.0607		2.8713	2.8713
H5	2.4085	1.0726	2.2923	2.8713		3.2349
H6	2.4085	2.2923	1.0726	2.8713	3.2349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.022	N1	C2	H5	137.952
N1	C3	C2	65.022	N1	C3	H6	137.952
C2	N1	C3	49.955	C2	N1	H4	107.918
C2	C3	H6	156.417	C3	N1	H4	107.918
C3	C2	H5	156.417

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.293
2	C	-0.350
3	C	-0.350
4	H	0.094
5	H	0.449
6	H	0.449

	x	y	z	Total
	1.119	-1.565	0.000	1.924
CHELPG
AIM
ESP

	x	y	z
x	3.767	0.141	0.000
y	0.141	4.973	0.000
z	0.000	0.000	5.204

<r²>	33.303
(<r²>)^1/2	5.771