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	hartrees
Energy at 0K	-131.311882
Energy at 298.15K	-131.314465
HF Energy	-131.012088
Nuclear repulsion energy	60.637655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3241	2.88
2	A'	3142	3000	44.05
3	A'	1677	1601	4.63
4	A'	1385	1322	17.55
5	A'	1037	990	3.26
6	A'	777	742	6.62
7	A'	577	551	94.63
8	A"	3335	3184	7.33
9	A"	1120	1069	32.29
10	A"	1022	975	21.11
11	A"	721	688	3.90
12	A"	421	402	1.61

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.980	0.000
C2	-0.037	-0.514	0.648
C3	-0.037	-0.514	-0.648
H4	0.976	1.243	0.000
H5	-0.133	-0.968	1.614
H6	-0.133	-0.968	-1.614

	N1	C2	C3	H4	H5	H6
N1		1.6285	1.6285	1.0467	2.5312	2.5312
C2	1.6285		1.2965	2.1289	1.0713	2.3093
C3	1.6285	1.2965		2.1289	2.3093	1.0713
H4	1.0467	2.1289	2.1289		2.9528	2.9528
H5	2.5312	1.0713	2.3093	2.9528		3.2281
H6	2.5312	2.3093	1.0713	2.9528	3.2281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.542	N1	C2	H5	138.355
N1	C3	C2	66.542	N1	C3	H6	138.355
C2	N1	C3	46.915	C2	N1	H4	103.309
C2	C3	H6	154.363	C3	N1	H4	103.309
C3	C2	H5	154.363

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

using model chemistry: MP2/3-21G

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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