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	hartrees
Energy at 0K	-132.650850
Energy at 298.15K	-132.653534
HF Energy	-132.650850
Nuclear repulsion energy	63.103723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3225	0.31
2	A'	3289	3178	46.59
3	A'	1790	1730	5.82
4	A'	1395	1348	13.54
5	A'	1062	1026	1.74
6	A'	884	854	26.44
7	A'	549	530	85.53
8	A"	3275	3164	5.79
9	A"	1173	1134	42.39
10	A"	957	925	17.00
11	A"	732	707	6.66
12	A"	524	507	5.02

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.903	0.000
C2	-0.035	-0.480	0.636
C3	-0.035	-0.480	-0.636
H4	0.936	1.237	0.000
H5	-0.133	-0.901	1.620
H6	-0.133	-0.901	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5218	1.5218	1.0274	2.4267	2.4267
C2	1.5218		1.2725	2.0723	1.0750	2.2977
C3	1.5218	1.2725		2.0723	2.2977	1.0750
H4	1.0274	2.0723	2.0723		2.8876	2.8876
H5	2.4267	1.0750	2.2977	2.8876		3.2409
H6	2.4267	2.2977	1.0750	2.8876	3.2409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.286	N1	C2	H5	137.633
N1	C3	C2	65.286	N1	C3	H6	137.633
C2	N1	C3	49.427	C2	N1	H4	107.172
C2	C3	H6	156.278	C3	N1	H4	107.172
C3	C2	H5	156.278

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.469
2	C	-0.127
3	C	-0.127
4	H	0.287
5	H	0.217
6	H	0.217

	x	y	z	Total
	1.226	-1.683	0.000	2.082
CHELPG
AIM
ESP

	x	y	z
x	2.546	0.386	0.000
y	0.386	3.875	0.000
z	0.000	0.000	4.630

<r²>	33.542
(<r²>)^1/2	5.792