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	hartrees
Energy at 0K	-132.618861
Energy at 298.15K	-132.621564
HF Energy	-132.618861
Nuclear repulsion energy	62.999914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3233	0.87
2	A'	3253	3124	51.81
3	A'	1809	1737	4.54
4	A'	1401	1346	11.05
5	A'	1077	1035	2.05
6	A'	896	860	19.52
7	A'	563	540	67.04
8	A"	3306	3175	6.33
9	A"	1173	1127	38.03
10	A"	968	929	15.62
11	A"	734	704	5.87
12	A"	542	520	2.75

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.903	0.000
C2	-0.037	-0.479	0.638
C3	-0.037	-0.479	-0.638
H4	0.941	1.235	0.000
H5	-0.123	-0.901	1.626
H6	-0.123	-0.901	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5223	1.5223	1.0329	2.4297	2.4297
C2	1.5223		1.2766	2.0742	1.0770	2.3044
C3	1.5223	1.2766		2.0742	2.3044	1.0770
H4	1.0329	2.0742	2.0742		2.8874	2.8874
H5	2.4297	1.0770	2.3044	2.8874		3.2510
H6	2.4297	2.3044	1.0770	2.8874	3.2510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.210	N1	C2	H5	137.717
N1	C3	C2	65.210	N1	C3	H6	137.717
C2	N1	C3	49.579	C2	N1	H4	106.971
C2	C3	H6	156.441	C3	N1	H4	106.971
C3	C2	H5	156.441

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

using model chemistry: B3LYP/6-31G*

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	-0.541
2	C	-0.039
3	C	-0.039
4	H	0.287
5	H	0.166
6	H	0.166

	x	y	z	Total
	1.240	-1.722	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	2.242	0.433	0.000
y	0.433	3.639	0.000
z	0.000	0.000	4.482

<r²>	33.430
(<r²>)^1/2	5.782