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	hartrees
Energy at 0K	-132.580338
Energy at 298.15K
HF Energy	-132.390494
Nuclear repulsion energy	63.246079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3374	1.87
2	A'	3362	3362	15.35
3	A'	1767	1767	9.10
4	A'	1378	1378	12.94
5	A'	1060	1060	2.74
6	A'	891	891	28.54
7	A'	569	569	80.45
8	A"	3315	3315	16.40
9	A"	1156	1156	39.49
10	A"	982	982	16.67
11	A"	768	768	6.39
12	A"	538	538	3.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.900	0.000
C2	-0.036	-0.478	0.636
C3	-0.036	-0.478	-0.636
H4	0.931	1.231	0.000
H5	-0.125	-0.898	1.616
H6	-0.125	-0.898	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5185	1.5185	1.0213	2.4196	2.4196
C2	1.5185		1.2727	2.0640	1.0695	2.2929
C3	1.5185	1.2727		2.0640	2.2929	1.0695
H4	1.0213	2.0640	2.0640		2.8737	2.8737
H5	2.4196	1.0695	2.2929	2.8737		3.2319
H6	2.4196	2.2929	1.0695	2.8737	3.2319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.223	N1	C2	H5	137.762
N1	C3	C2	65.223	N1	C3	H6	137.762
C2	N1	C3	49.554	C2	N1	H4	107.083
C2	C3	H6	156.335	C3	N1	H4	107.083
C3	C2	H5	156.335

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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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