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	hartrees
Energy at 0K	-132.507924
Energy at 298.15K	-132.510591
HF Energy	-132.354027
Nuclear repulsion energy	62.726143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3246	2.02
2	A'	3342	3214	14.52
3	A'	1759	1692	10.54
4	A'	1351	1299	11.98
5	A'	1048	1008	3.86
6	A'	880	846	28.18
7	A'	535	515	78.93
8	A"	3315	3189	17.27
9	A"	1141	1097	39.39
10	A"	962	926	17.46
11	A"	709	681	4.70
12	A"	520	500	3.69

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	2.0778	1.0800	2.3169
C3	1.5284	1.2871		2.0778	2.3169	1.0800
H4	1.0286	2.0778	2.0778		2.8979	2.8979
H5	2.4397	1.0800	2.3169	2.8979		3.2645
H6	2.4397	2.3169	1.0800	2.8979	3.2645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.099	N1	C2	H5	137.901
N1	C3	C2	65.099	N1	C3	H6	137.901
C2	N1	C3	49.803	C2	N1	H4	107.078
C2	C3	H6	156.269	C3	N1	H4	107.078
C3	C2	H5	156.269

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

using model chemistry: B2PLYP=FULL/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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