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	hartrees
Energy at 0K	-22.471147
Energy at 298.15K	-22.473696
HF Energy	-22.167425
Nuclear repulsion energy	32.340828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3233	0.18
2	A'	3191	3114	43.02
3	A'	1614	1575	6.81
4	A'	1314	1283	11.36
5	A'	1025	1001	1.92
6	A'	795	776	21.46
7	A'	579	565	122.40
8	A"	3251	3173	5.68
9	A"	1108	1081	43.70
10	A"	966	943	18.08
11	A"	670	654	8.02
12	A"	406	396	3.14

Atom	x (Å)	y (Å)	z (Å)
N1	-0.032	0.962	0.000
C2	-0.032	-0.511	0.660
C3	-0.032	-0.511	-0.660
H4	0.962	1.291	0.000
H5	-0.182	-0.946	1.639
H6	-0.182	-0.946	-1.639

	N1	C2	C3	H4	H5	H6
N1		1.6149	1.6149	1.0466	2.5197	2.5197
C2	1.6149		1.3208	2.1615	1.0809	2.3446
C3	1.6149	1.3208		2.1615	2.3446	1.0809
H4	1.0466	2.1615	2.1615		2.9995	2.9995
H5	2.5197	1.0809	2.3446	2.9995		3.2774
H6	2.5197	2.3446	1.0809	2.9995	3.2774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.862	N1	C2	H5	137.469
N1	C3	C2	65.862	N1	C3	H6	137.469
C2	N1	C3	48.277	C2	N1	H4	106.654
C2	C3	H6	154.834	C3	N1	H4	106.654
C3	C2	H5	154.834

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

using model chemistry: MP2/CEP-121G

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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