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	hartrees
Energy at 0K	-132.512692
Energy at 298.15K	-132.515492
HF Energy	-132.512692
Nuclear repulsion energy	63.620290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3377	12.18
2	A'	3364	3364	2.17
3	A'	1808	1808	9.58
4	A'	1372	1372	13.17
5	A'	1092	1092	8.96
6	A'	915	915	29.12
7	A'	580	580	82.54
8	A"	3301	3301	18.42
9	A"	1172	1172	41.78
10	A"	986	986	17.33
11	A"	786	786	5.94
12	A"	601	601	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.888	0.000
C2	-0.036	-0.472	0.634
C3	-0.036	-0.472	-0.634
H4	0.926	1.235	0.000
H5	-0.123	-0.892	1.618
H6	-0.123	-0.892	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5013	1.5013	1.0227	2.4076	2.4076
C2	1.5013		1.2690	2.0602	1.0733	2.2933
C3	1.5013	1.2690		2.0602	2.2933	1.0733
H4	1.0227	2.0602	2.0602		2.8717	2.8717
H5	2.4076	1.0733	2.2933	2.8717		3.2368
H6	2.4076	2.2933	1.0733	2.8717	3.2368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.999	N1	C2	H5	137.897
N1	C3	C2	64.999	N1	C3	H6	137.897
C2	N1	C3	50.003	C2	N1	H4	107.921
C2	C3	H6	156.453	C3	N1	H4	107.921
C3	C2	H5	156.453

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.725
2	C	0.095
3	C	0.095
4	H	0.164
5	H	0.185
6	H	0.185

	x	y	z	Total
	1.127	-1.576	0.000	1.938
CHELPG
AIM
ESP

	x	y	z
x	3.600	0.139	0.000
y	0.139	4.848	0.000
z	0.000	0.000	5.069

<r²>	33.284
(<r²>)^1/2	5.769