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	hartrees
Energy at 0K	-132.318448
Energy at 298.15K	-132.321114
HF Energy	-131.819154
Nuclear repulsion energy	62.876374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3374	3248
2	A'	3336	3210
3	A'	1739	1674
4	A'	1349	1299
5	A'	1077	1037
6	A'	880	847
7	A'	538	518
8	A"	3317	3193
9	A"	1148	1105
10	A"	982	945
11	A"	695	669
12	A"	519	500

Atom	x (Å)	y (Å)	z (Å)
N1	-0.033	0.906	0.000
C2	-0.033	-0.480	0.642
C3	-0.033	-0.480	-0.642
H4	0.942	1.228	0.000
H5	-0.159	-0.906	1.619
H6	-0.159	-0.906	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5271	1.5271	1.0268	2.4327	2.4327
C2	1.5271		1.2835	2.0684	1.0732	2.3038
C3	1.5271	1.2835		2.0684	2.3038	1.0732
H4	1.0268	2.0684	2.0684		2.8955	2.8955
H5	2.4327	1.0732	2.3038	2.8955		3.2377
H6	2.4327	2.3038	1.0732	2.8955	3.2377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.150	N1	C2	H5	137.949
N1	C3	C2	65.150	N1	C3	H6	137.949
C2	N1	C3	49.699	C2	N1	H4	106.523
C2	C3	H6	155.562	C3	N1	H4	106.523
C3	C2	H5	155.562

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

using model chemistry: CCSD(T)/TZVP

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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