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	hartrees
Energy at 0K	-131.327334
Energy at 298.15K	-131.330023
HF Energy	-131.014119
Nuclear repulsion energy	61.077169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3396	3.21
2	A'	3182	3182	44.73
3	A'	1735	1735	4.00
4	A'	1401	1401	19.03
5	A'	1050	1050	2.41
6	A'	813	813	5.99
7	A'	590	590	96.30
8	A"	3335	3335	6.70
9	A"	1155	1155	33.00
10	A"	1031	1031	20.69
11	A"	734	734	4.16
12	A"	515	515	2.15

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.966	0.000
C2	-0.038	-0.508	0.645
C3	-0.038	-0.508	-0.645
H4	0.965	1.253	0.000
H5	-0.125	-0.964	1.611
H6	-0.125	-0.964	-1.611

	N1	C2	C3	H4	H5	H6
N1		1.6090	1.6090	1.0424	2.5153	2.5153
C2	1.6090		1.2909	2.1262	1.0712	2.3035
C3	1.6090	1.2909		2.1262	2.3035	1.0712
H4	1.0424	2.1262	2.1262		2.9488	2.9488
H5	2.5153	1.0712	2.3035	2.9488		3.2215
H6	2.5153	2.3035	1.0712	2.9488	3.2215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.350	N1	C2	H5	138.721
N1	C3	C2	66.350	N1	C3	H6	138.721
C2	N1	C3	47.299	C2	N1	H4	104.591
C2	C3	H6	154.306	C3	N1	H4	104.591
C3	C2	H5	154.306

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

using model chemistry: MP3=FULL/3-21G*

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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