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	hartrees
Energy at 0K	-132.493718
Energy at 298.15K	-132.496415
HF Energy	-132.345687
Nuclear repulsion energy	62.999500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3235	2.34
2	A'	3374	3213	11.92
3	A'	1776	1692	10.38
4	A'	1356	1292	11.36
5	A'	1073	1022	3.25
6	A'	896	853	29.96
7	A'	555	529	96.36
8	A"	3338	3179	16.22
9	A"	1161	1106	49.23
10	A"	980	934	14.26
11	A"	734	699	9.04
12	A"	526	501	5.69

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.901	0.000
C2	-0.034	-0.479	0.641
C3	-0.034	-0.479	-0.641
H4	0.935	1.239	0.000
H5	-0.146	-0.898	1.623
H6	-0.146	-0.898	-1.623

	N1	C2	C3	H4	H5	H6
N1		1.5216	1.5216	1.0257	2.4254	2.4254
C2	1.5216		1.2821	2.0735	1.0734	2.3051
C3	1.5216	1.2821		2.0735	2.3051	1.0734
H4	1.0257	2.0735	2.0735		2.8924	2.8924
H5	2.4254	1.0734	2.3051	2.8924		3.2459
H6	2.4254	2.3051	1.0734	2.8924	3.2459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.084	N1	C2	H5	137.679
N1	C3	C2	65.084	N1	C3	H6	137.679
C2	N1	C3	49.833	C2	N1	H4	107.368
C2	C3	H6	156.171	C3	N1	H4	107.368
C3	C2	H5	156.171

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

using model chemistry: B2PLYP/6-31+G**

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	-0.421
2	C	-0.096
3	C	-0.096
4	H	0.269
5	H	0.172
6	H	0.172

	x	y	z	Total
	1.278	-1.777	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	3.110	0.138	0.000
y	0.138	4.487	0.000
z	0.000	0.000	4.924

<r²>	33.904
(<r²>)^1/2	5.823