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	hartrees
Energy at 0K	-131.708097
Energy at 298.15K	-131.710680
HF Energy	-131.708097
Nuclear repulsion energy	60.819204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3272	2.24
2	A'	2941	2915	73.18
3	A'	1704	1688	3.25
4	A'	1371	1359	12.36
5	A'	977	968	5.28
6	A'	795	788	8.37
7	A'	591	585	92.23
8	A"	3238	3209	8.24
9	A"	1102	1092	30.68
10	A"	921	913	20.06
11	A"	745	738	3.03
12	A"	431	427	2.73

Atom	x (Å)	y (Å)	z (Å)
N1	-0.040	0.969	0.000
C2	-0.040	-0.508	0.647
C3	-0.040	-0.508	-0.647
H4	0.995	1.229	0.000
H5	-0.119	-0.957	1.626
H6	-0.119	-0.957	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.6128	1.6128	1.0675	2.5219	2.5219
C2	1.6128		1.2945	2.1237	1.0794	2.3182
C3	1.6128	1.2945		2.1237	2.3182	1.0794
H4	1.0675	2.1237	2.1237		2.9437	2.9437
H5	2.5219	1.0794	2.3182	2.9437		3.2512
H6	2.5219	2.3182	1.0794	2.9437	3.2512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.339	N1	C2	H5	138.148
N1	C3	C2	66.339	N1	C3	H6	138.148
C2	N1	C3	47.321	C2	N1	H4	102.910
C2	C3	H6	155.011	C3	N1	H4	102.910
C3	C2	H5	155.011

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.444
2	C	-0.118
3	C	-0.118
4	H	0.254
5	H	0.213
6	H	0.213

	x	y	z	Total
	1.316	-1.783	0.000	2.216
CHELPG
AIM
ESP

	x	y	z
x	2.025	0.464	0.000
y	0.464	3.552	0.000
z	0.000	0.000	4.284

<r²>	35.250
(<r²>)^1/2	5.937