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	hartrees
Energy at 0K	-132.523811
Energy at 298.15K
HF Energy	-132.360136
Nuclear repulsion energy	63.055305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3367	0.46
2	A'	3344	3344	35.72
3	A'	1766	1766	5.93
4	A'	1401	1401	14.72
5	A'	1071	1071	1.22
6	A'	890	890	27.01
7	A'	542	542	87.18
8	A"	3307	3307	7.76
9	A"	1178	1178	42.92
10	A"	964	964	15.68
11	A"	720	720	7.21
12	A"	522	522	5.35

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.903	0.000
C2	-0.034	-0.480	0.639
C3	-0.034	-0.480	-0.639
H4	0.935	1.232	0.000
H5	-0.142	-0.898	1.621
H6	-0.142	-0.898	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5225	1.5225	1.0243	2.4255	2.4255
C2	1.5225		1.2773	2.0685	1.0736	2.3010
C3	1.5225	1.2773		2.0685	2.3010	1.0736
H4	1.0243	2.0685	2.0685		2.8860	2.8860
H5	2.4255	1.0736	2.3010	2.8860		3.2427
H6	2.4255	2.3010	1.0736	2.8860	3.2427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.199	N1	C2	H5	137.559
N1	C3	C2	65.199	N1	C3	H6	137.559
C2	N1	C3	49.602	C2	N1	H4	106.995
C2	C3	H6	156.255	C3	N1	H4	106.995
C3	C2	H5	156.255

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

using model chemistry: B2PLYP=FULLultrafine/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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