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	hartrees
Energy at 0K	-132.373605
Energy at 298.15K	-132.376380
HF Energy	-131.831967
Nuclear repulsion energy	63.253040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3391	13.69
2	A'	3387	3387	1.65
3	A'	1773	1773	8.73
4	A'	1389	1389	13.67
5	A'	1089	1089	5.03
6	A'	907	907	26.43
7	A'	570	570	77.85
8	A"	3328	3328	16.35
9	A"	1171	1171	38.37
10	A"	990	990	15.48
11	A"	755	755	5.47
12	A"	598	598	3.27

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.898	0.000
C2	-0.036	-0.477	0.638
C3	-0.036	-0.477	-0.638
H4	0.930	1.225	0.000
H5	-0.121	-0.896	1.620
H6	-0.121	-0.896	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5158	1.5158	1.0205	2.4183	2.4183
C2	1.5158		1.2767	2.0589	1.0704	2.2982
C3	1.5158	1.2767		2.0589	2.2982	1.0704
H4	1.0205	2.0589	2.0589		2.8683	2.8683
H5	2.4183	1.0704	2.2982	2.8683		3.2395
H6	2.4183	2.2982	1.0704	2.8683	3.2395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.094	N1	C2	H5	137.820
N1	C3	C2	65.094	N1	C3	H6	137.820
C2	N1	C3	49.812	C2	N1	H4	106.913
C2	C3	H6	156.471	C3	N1	H4	106.913
C3	C2	H5	156.471

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

using model chemistry: QCISD/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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