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	hartrees
Energy at 0K	-132.296687
Energy at 298.15K	-132.299439
HF Energy	-131.820542
Nuclear repulsion energy	63.209786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3247	2.19
2	A'	3375	3221	21.50
3	A'	1784	1702	9.21
4	A'	1370	1307	11.36
5	A'	1100	1050	3.41
6	A'	908	867	23.97
7	A'	565	540	88.02
8	A"	3343	3191	13.26
9	A"	1168	1115	41.15
10	A"	1003	957	13.74
11	A"	729	696	6.06
12	A"	571	545	5.49

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.899	0.000
C2	-0.034	-0.477	0.638
C3	-0.034	-0.477	-0.638
H4	0.935	1.229	0.000
H5	-0.146	-0.901	1.616
H6	-0.146	-0.901	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5167	1.5167	1.0237	2.4212	2.4212
C2	1.5167		1.2766	2.0633	1.0712	2.2962
C3	1.5167	1.2766		2.0633	2.2962	1.0712
H4	1.0237	2.0633	2.0633		2.8839	2.8839
H5	2.4212	1.0712	2.2962	2.8839		3.2313
H6	2.4212	2.2962	1.0712	2.8839	3.2313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.111	N1	C2	H5	137.988
N1	C3	C2	65.111	N1	C3	H6	137.988
C2	N1	C3	49.777	C2	N1	H4	107.014
C2	C3	H6	155.829	C3	N1	H4	107.014
C3	C2	H5	155.829

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

using model chemistry: CCSD/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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