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	hartrees
Energy at 0K	-132.237541
Energy at 298.15K	-132.240305
HF Energy	-131.786027
Nuclear repulsion energy	62.668365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3225	2.19
2	A'	3377	3201	26.71
3	A'	1790	1696	5.06
4	A'	1399	1326	12.93
5	A'	1110	1052	2.30
6	A'	901	854	18.67
7	A'	546	517	68.92
8	A"	3344	3170	13.97
9	A"	1185	1123	35.57
10	A"	982	931	14.73
11	A"	737	698	3.30
12	A"	611	579	3.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.905	0.000
C2	-0.037	-0.478	0.646
C3	-0.037	-0.478	-0.646
H4	0.946	1.219	0.000
H5	-0.121	-0.909	1.637
H6	-0.121	-0.909	-1.637

	N1	C2	C3	H4	H5	H6
N1		1.5264	1.5264	1.0324	2.4452	2.4452
C2	1.5264		1.2925	2.0650	1.0841	2.3256
C3	1.5264	1.2925		2.0650	2.3256	1.0841
H4	1.0324	2.0650	2.0650		2.8894	2.8894
H5	2.4452	1.0841	2.3256	2.8894		3.2749
H6	2.4452	2.3256	1.0841	2.8894	3.2749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.951	N1	C2	H5	138.364
N1	C3	C2	64.951	N1	C3	H6	138.364
C2	N1	C3	50.098	C2	N1	H4	105.993
C2	C3	H6	156.101	C3	N1	H4	105.993
C3	C2	H5	156.101

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

using model chemistry: MP3/cc-pVDZ

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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