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	hartrees
Energy at 0K	-132.217264
Energy at 298.15K	-132.219974
HF Energy	-131.772669
Nuclear repulsion energy	62.927300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3227	1.27
2	A'	3301	3144	37.74
3	A'	1788	1703	4.50
4	A'	1415	1348	16.29
5	A'	1109	1056	2.44
6	A'	911	867	20.41
7	A'	541	515	74.11
8	A"	3331	3172	7.01
9	A"	1190	1134	39.74
10	A"	989	942	15.13
11	A"	692	659	4.77
12	A"	581	553	3.97

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.901	0.000
C2	-0.036	-0.478	0.642
C3	-0.036	-0.478	-0.642
H4	0.942	1.234	0.000
H5	-0.133	-0.899	1.629
H6	-0.133	-0.899	-1.629

	N1	C2	C3	H4	H5	H6
N1		1.5211	1.5211	1.0327	2.4297	2.4297
C2	1.5211		1.2838	2.0736	1.0779	2.3120
C3	1.5211	1.2838		2.0736	2.3120	1.0779
H4	1.0327	2.0736	2.0736		2.8917	2.8917
H5	2.4297	1.0779	2.3120	2.8917		3.2588
H6	2.4297	2.3120	1.0779	2.8917	3.2588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.039	N1	C2	H5	137.776
N1	C3	C2	65.039	N1	C3	H6	137.776
C2	N1	C3	49.922	C2	N1	H4	107.026
C2	C3	H6	156.374	C3	N1	H4	107.026
C3	C2	H5	156.374

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

using model chemistry: QCISD/6-31G*

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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