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	hartrees
Energy at 0K	-132.618864
Energy at 298.15K	-132.621567
HF Energy	-132.618864
Nuclear repulsion energy	63.000006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3225	0.88
2	A'	3254	3118	51.78
3	A'	1809	1733	4.54
4	A'	1401	1343	11.07
5	A'	1078	1032	2.04
6	A'	896	859	19.51
7	A'	563	539	67.03
8	A"	3306	3167	6.34
9	A"	1173	1124	38.02
10	A"	968	927	15.61
11	A"	734	703	5.88
12	A"	542	519	2.76

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	1.625
H6	-0.123	-0.901	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5223	1.5223	1.0329	2.4297	2.4297
C2	1.5223		1.2766	2.0743	1.0770	2.3043
C3	1.5223	1.2766		2.0743	2.3043	1.0770
H4	1.0329	2.0743	2.0743		2.8875	2.8875
H5	2.4297	1.0770	2.3043	2.8875		3.2510
H6	2.4297	2.3043	1.0770	2.8875	3.2510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.210	N1	C2	H5	137.718
N1	C3	C2	65.210	N1	C3	H6	137.718
C2	N1	C3	49.579	C2	N1	H4	106.974
C2	C3	H6	156.439	C3	N1	H4	106.974
C3	C2	H5	156.439

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

using model chemistry: B3LYPultrafine/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