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	hartrees
Energy at 0K	-130.302890
Energy at 298.15K	-130.305678
HF Energy	-130.104119
Nuclear repulsion energy	61.270596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3160	11.59
2	A'	3414	2976	61.77
3	A'	1782	1554	0.82
4	A'	1528	1332	11.70
5	A'	1194	1041	1.12
6	A'	960	837	0.16
7	A'	622	542	28.70
8	A"	3556	3101	56.41
9	A"	1263	1101	16.22
10	A"	1097	956	13.00
11	A"	823	717	0.32
12	A"	757	660	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	1.640
H6	-0.070	-0.964	-1.640

	N1	C2	C3	H4	H5	H6
N1		1.5698	1.5698	1.0859	2.5120	2.5120
C2	1.5698		1.3115	2.0967	1.0935	2.3444
C3	1.5698	1.3115		2.0967	2.3444	1.0935
H4	1.0859	2.0967	2.0967		2.9233	2.9233
H5	2.5120	1.0935	2.3444	2.9233		3.2790
H6	2.5120	2.3444	1.0935	2.9233	3.2790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.309	N1	C2	H5	140.533
N1	C3	C2	65.309	N1	C3	H6	140.533
C2	N1	C3	49.383	C2	N1	H4	102.759
C2	C3	H6	154.111	C3	N1	H4	102.759
C3	C2	H5	154.111

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

using model chemistry: MP2/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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