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	hartrees
Energy at 0K	-130.303926
Energy at 298.15K	-130.306713
HF Energy	-130.104180
Nuclear repulsion energy	61.278501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3222	11.59
2	A'	3414	3035	61.80
3	A'	1783	1585	0.81
4	A'	1528	1358	11.70
5	A'	1194	1062	1.12
6	A'	961	854	0.16
7	A'	622	553	28.66
8	A"	3557	3162	56.41
9	A"	1263	1123	16.21
10	A"	1097	975	12.98
11	A"	823	732	0.32
12	A"	757	673	0.61

Atom	x (Å)	y (Å)	z (Å)
N1	-0.046	0.939	0.000
C2	-0.046	-0.487	0.656
C3	-0.046	-0.487	-0.656
H4	1.008	1.203	0.000
H5	-0.070	-0.964	1.639
H6	-0.070	-0.964	-1.639

	N1	C2	C3	H4	H5	H6
N1		1.5695	1.5695	1.0858	2.5117	2.5117
C2	1.5695		1.3113	2.0965	1.0935	2.3442
C3	1.5695	1.3113		2.0965	2.3442	1.0935
H4	1.0858	2.0965	2.0965		2.9230	2.9230
H5	2.5117	1.0935	2.3442	2.9230		3.2788
H6	2.5117	2.3442	1.0935	2.9230	3.2788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.307	N1	C2	H5	140.533
N1	C3	C2	65.307	N1	C3	H6	140.533
C2	N1	C3	49.386	C2	N1	H4	102.764
C2	C3	H6	154.113	C3	N1	H4	102.764
C3	C2	H5	154.113

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

using model chemistry: MP2=FULL/STO-3G

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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