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	hartrees
Energy at 0K	-132.212384
Energy at 298.15K	-132.215137
HF Energy	-131.773164
Nuclear repulsion energy	63.066204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3216	1.48
2	A'	3326	3148	33.44
3	A'	1807	1710	4.25
4	A'	1421	1345	16.95
5	A'	1128	1067	2.88
6	A'	923	873	20.58
7	A'	546	517	75.89
8	A"	3339	3160	6.84
9	A"	1199	1135	38.88
10	A"	1000	947	15.76
11	A"	713	675	4.89
12	A"	616	583	2.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.898	0.000
C2	-0.035	-0.477	0.641
C3	-0.035	-0.477	-0.641
H4	0.940	1.235	0.000
H5	-0.135	-0.898	1.627
H6	-0.135	-0.898	-1.627

	N1	C2	C3	H4	H5	H6
N1		1.5164	1.5164	1.0314	2.4255	2.4255
C2	1.5164		1.2813	2.0712	1.0775	2.3088
C3	1.5164	1.2813		2.0712	2.3088	1.0775
H4	1.0314	2.0712	2.0712		2.8902	2.8902
H5	2.4255	1.0775	2.3088	2.8902		3.2542
H6	2.4255	2.3088	1.0775	2.8902	3.2542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.009	N1	C2	H5	137.854
N1	C3	C2	65.009	N1	C3	H6	137.854
C2	N1	C3	49.981	C2	N1	H4	107.227
C2	C3	H6	156.285	C3	N1	H4	107.227
C3	C2	H5	156.285

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

using model chemistry: CCD/6-31G*

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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