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	hartrees
Energy at 0K	-132.430432
Energy at 298.15K	-132.433237
HF Energy	-131.832434
Nuclear repulsion energy	63.401170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3396	13.27
2	A'	3394	3394	1.34
3	A'	1780	1780	8.70
4	A'	1390	1390	14.00
5	A'	1099	1099	5.53
6	A'	915	915	26.39
7	A'	582	582	78.36
8	A"	3332	3332	16.73
9	A"	1175	1175	38.58
10	A"	997	997	15.45
11	A"	776	776	5.59
12	A"	614	614	3.22

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.896	0.000
C2	-0.036	-0.475	0.637
C3	-0.036	-0.475	-0.637
H4	0.928	1.225	0.000
H5	-0.119	-0.894	1.616
H6	-0.119	-0.894	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5118	1.5118	1.0189	2.4128	2.4128
C2	1.5118		1.2739	2.0556	1.0679	2.2929
C3	1.5118	1.2739		2.0556	2.2929	1.0679
H4	1.0189	2.0556	2.0556		2.8630	2.8630
H5	2.4128	1.0679	2.2929	2.8630		3.2316
H6	2.4128	2.2929	1.0679	2.8630	3.2316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.081	N1	C2	H5	137.895
N1	C3	C2	65.081	N1	C3	H6	137.895
C2	N1	C3	49.837	C2	N1	H4	107.025
C2	C3	H6	156.434	C3	N1	H4	107.025
C3	C2	H5	156.434

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

using model chemistry: CCSD=FULL/Def2TZVPP

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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