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	hartrees
Energy at 0K	-132.441444
Energy at 298.15K	-132.444150
HF Energy	-131.826462
Nuclear repulsion energy	63.149864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3379	3233
2	A'	3354	3209
3	A'	1741	1666
4	A'	1380	1321
5	A'	1076	1029
6	A'	891	852
7	A'	537	514
8	A"	3307	3165
9	A"	1158	1108
10	A"	984	941
11	A"	709	678
12	A"	556	532

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.901	0.000
C2	-0.037	-0.478	0.640
C3	-0.037	-0.478	-0.640
H4	0.935	1.219	0.000
H5	-0.120	-0.897	1.618
H6	-0.120	-0.897	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5201	1.5201	1.0220	2.4201	2.4201
C2	1.5201		1.2794	2.0572	1.0674	2.2977
C3	1.5201	1.2794		2.0572	2.2977	1.0674
H4	1.0220	2.0572	2.0572		2.8647	2.8647
H5	2.4201	1.0674	2.2977	2.8647		3.2360
H6	2.4201	2.2977	1.0674	2.8647	3.2360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.113	N1	C2	H5	137.869
N1	C3	C2	65.113	N1	C3	H6	137.869
C2	N1	C3	49.774	C2	N1	H4	106.391
C2	C3	H6	156.419	C3	N1	H4	106.391
C3	C2	H5	156.419

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

using model chemistry: QCISD(T)=FULL/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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