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	hartrees
Energy at 0K	-22.433930
Energy at 298.15K	-22.436488
HF Energy	-22.155802
Nuclear repulsion energy	32.119842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3238	0.04
2	A'	3282	3171	36.64
3	A'	1633	1578	8.59
4	A'	1310	1266	12.80
5	A'	1013	979	2.63
6	A'	798	771	21.25
7	A'	566	547	136.84
8	A"	3281	3171	5.38
9	A"	1116	1079	38.48
10	A"	959	926	18.89
11	A"	695	672	5.72
12	A"	440	425	3.16

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.962	0.000
C2	-0.034	-0.512	0.672
C3	-0.034	-0.512	-0.672
H4	0.961	1.292	0.000
H5	-0.155	-0.943	1.663
H6	-0.155	-0.943	-1.663

	N1	C2	C3	H4	H5	H6
N1		1.6196	1.6196	1.0489	2.5316	2.5316
C2	1.6196		1.3439	2.1668	1.0878	2.3779
C3	1.6196	1.3439		2.1668	2.3779	1.0878
H4	1.0489	2.1668	2.1668		3.0008	3.0008
H5	2.5316	1.0878	2.3779	3.0008		3.3270
H6	2.5316	2.3779	1.0878	3.0008	3.3270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.487	N1	C2	H5	137.612
N1	C3	C2	65.487	N1	C3	H6	137.612
C2	N1	C3	49.026	C2	N1	H4	106.622
C2	C3	H6	155.716	C3	N1	H4	106.622
C3	C2	H5	155.716

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

using model chemistry: MP2/CEP-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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