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	hartrees
Energy at 0K	-132.369679
Energy at 298.15K	-132.372455
HF Energy	-131.826830
Nuclear repulsion energy	63.225819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3235	2.35
2	A'	3381	3230	15.19
3	A'	1771	1692	7.43
4	A'	1394	1332	15.23
5	A'	1092	1043	4.32
6	A'	907	867	25.49
7	A'	564	539	73.14
8	A"	3323	3175	15.24
9	A"	1173	1121	38.65
10	A"	1001	957	15.86
11	A"	748	714	4.26
12	A"	594	568	3.56

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.899	0.000
C2	-0.037	-0.477	0.638
C3	-0.037	-0.477	-0.638
H4	0.932	1.223	0.000
H5	-0.118	-0.896	1.620
H6	-0.118	-0.896	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5169	1.5169	1.0213	2.4194	2.4194
C2	1.5169		1.2768	2.0582	1.0704	2.2983
C3	1.5169	1.2768		2.0582	2.2983	1.0704
H4	1.0213	2.0582	2.0582		2.8668	2.8668
H5	2.4194	1.0704	2.2983	2.8668		3.2398
H6	2.4194	2.2983	1.0704	2.8668	3.2398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.112	N1	C2	H5	137.825
N1	C3	C2	65.112	N1	C3	H6	137.825
C2	N1	C3	49.776	C2	N1	H4	106.731
C2	C3	H6	156.487	C3	N1	H4	106.731
C3	C2	H5	156.487

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

using model chemistry: QCISD/cc-pVTZ

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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