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	hartrees
Energy at 0K	-132.232620
Energy at 298.15K	-132.235330
HF Energy	-131.780808
Nuclear repulsion energy	63.037642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3215	1.92
2	A'	3407	3184	27.63
3	A'	1774	1657	4.23
4	A'	1403	1311	14.55
5	A'	1109	1037	1.46
6	A'	915	855	19.92
7	A'	535	500	70.11
8	A"	3382	3160	11.44
9	A"	1182	1105	38.59
10	A"	1002	936	14.04
11	A"	716	669	5.97
12	A"	556	520	2.15

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.901	0.000
C2	-0.035	-0.477	0.642
C3	-0.035	-0.477	-0.642
H4	0.940	1.221	0.000
H5	-0.142	-0.900	1.620
H6	-0.142	-0.900	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5201	1.5201	1.0256	2.4244	2.4244
C2	1.5201		1.2847	2.0602	1.0707	2.3043
C3	1.5201	1.2847		2.0602	2.3043	1.0707
H4	1.0256	2.0602	2.0602		2.8794	2.8794
H5	2.4244	1.0707	2.3043	2.8794		3.2406
H6	2.4244	2.3043	1.0707	2.8794	3.2406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.003	N1	C2	H5	138.038
N1	C3	C2	65.003	N1	C3	H6	138.038
C2	N1	C3	49.995	C2	N1	H4	106.433
C2	C3	H6	155.977	C3	N1	H4	106.433
C3	C2	H5	155.977

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

using model chemistry: MP2=FULL/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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