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	hartrees
Energy at 0K	-132.488418
Energy at 298.15K	-132.491127
HF Energy	-132.338241
Nuclear repulsion energy	63.026934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3400	1.52
2	A'	3342	3342	37.99
3	A'	1791	1791	4.80
4	A'	1392	1392	13.00
5	A'	1086	1086	1.82
6	A'	902	902	20.11
7	A'	556	556	67.82
8	A"	3341	3341	10.62
9	A"	1173	1173	39.14
10	A"	987	987	14.62
11	A"	731	731	5.80
12	A"	539	539	2.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.903	0.000
C2	-0.036	-0.479	0.640
C3	-0.036	-0.479	-0.640
H4	0.939	1.226	0.000
H5	-0.127	-0.900	1.622
H6	-0.127	-0.900	-1.622

	N1	C2	C3	H4	H5	H6
N1		1.5223	1.5223	1.0278	2.4269	2.4269
C2	1.5223		1.2795	2.0660	1.0728	2.3025
C3	1.5223	1.2795		2.0660	2.3025	1.0728
H4	1.0278	2.0660	2.0660		2.8795	2.8795
H5	2.4269	1.0728	2.3025	2.8795		3.2439
H6	2.4269	2.3025	1.0728	2.8795	3.2439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.150	N1	C2	H5	137.847
N1	C3	C2	65.150	N1	C3	H6	137.847
C2	N1	C3	49.700	C2	N1	H4	106.607
C2	C3	H6	156.290	C3	N1	H4	106.607
C3	C2	H5	156.290

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

using model chemistry: B2PLYP=FULL/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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