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	hartrees
Energy at 0K	-132.650846
Energy at 298.15K	-132.653529
HF Energy	-132.650846
Nuclear repulsion energy	63.103679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3225	0.31
2	A'	3287	3177	46.61
3	A'	1790	1730	5.82
4	A'	1394	1347	13.52
5	A'	1061	1026	1.75
6	A'	884	854	26.43
7	A'	548	530	85.54
8	A"	3274	3164	5.79
9	A"	1173	1134	42.42
10	A"	956	924	17.02
11	A"	732	707	6.64
12	A"	524	506	5.01

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	1.0751	2.2978
C3	1.5218	1.2725		2.0723	2.2978	1.0751
H4	1.0274	2.0723	2.0723		2.8875	2.8875
H5	2.4267	1.0751	2.2978	2.8875		3.2410
H6	2.4267	2.2978	1.0751	2.8875	3.2410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.286	N1	C2	H5	137.630
N1	C3	C2	65.286	N1	C3	H6	137.630
C2	N1	C3	49.427	C2	N1	H4	107.169
C2	C3	H6	156.282	C3	N1	H4	107.169
C3	C2	H5	156.282

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

using model chemistry: B3LYP/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