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	hartrees
Energy at 0K	-132.572251
Energy at 298.15K	-132.574980
HF Energy	-132.385297
Nuclear repulsion energy	63.251359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3227	1.61
2	A'	3354	3206	18.44
3	A'	1770	1692	7.64
4	A'	1385	1324	14.64
5	A'	1063	1016	2.14
6	A'	892	852	27.21
7	A'	564	539	74.34
8	A"	3312	3166	14.66
9	A"	1159	1108	40.02
10	A"	987	943	17.68
11	A"	758	725	4.78
12	A"	534	510	3.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.901	0.000
C2	-0.036	-0.478	0.636
C3	-0.036	-0.478	-0.636
H4	0.932	1.227	0.000
H5	-0.119	-0.899	1.615
H6	-0.119	-0.899	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5191	1.5191	1.0217	2.4199	2.4199
C2	1.5191		1.2720	2.0617	1.0687	2.2914
C3	1.5191	1.2720		2.0617	2.2914	1.0687
H4	1.0217	2.0617	2.0617		2.8694	2.8694
H5	2.4199	1.0687	2.2914	2.8694		3.2299
H6	2.4199	2.2914	1.0687	2.8694	3.2299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.248	N1	C2	H5	137.819
N1	C3	C2	65.248	N1	C3	H6	137.819
C2	N1	C3	49.504	C2	N1	H4	106.842
C2	C3	H6	156.345	C3	N1	H4	106.842
C3	C2	H5	156.345

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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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