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	hartrees
Energy at 0K	-132.507926
Energy at 298.15K
HF Energy	-132.354029
Nuclear repulsion energy	62.726172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3247	2.03
2	A'	3342	3216	14.53
3	A'	1760	1693	10.55
4	A'	1351	1300	11.98
5	A'	1048	1009	3.85
6	A'	880	847	28.17
7	A'	536	515	78.94
8	A"	3315	3190	17.27
9	A"	1141	1098	39.37
10	A"	963	927	17.46
11	A"	709	682	4.70
12	A"	520	501	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.906	0.000
C2	-0.036	-0.481	0.644
C3	-0.036	-0.481	-0.644
H4	0.937	1.239	0.000
H5	-0.129	-0.905	1.632
H6	-0.129	-0.905	-1.632

	N1	C2	C3	H4	H5	H6
N1		1.5284	1.5284	1.0286	2.4397	2.4397
C2	1.5284		1.2871	2.0779	1.0800	2.3169
C3	1.5284	1.2871		2.0779	2.3169	1.0800
H4	1.0286	2.0779	2.0779		2.8979	2.8979
H5	2.4397	1.0800	2.3169	2.8979		3.2644
H6	2.4397	2.3169	1.0800	2.8979	3.2644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.099	N1	C2	H5	137.903
N1	C3	C2	65.099	N1	C3	H6	137.903
C2	N1	C3	49.803	C2	N1	H4	107.079
C2	C3	H6	156.268	C3	N1	H4	107.079
C3	C2	H5	156.268

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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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