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	hartrees
Energy at 0K	-132.548023
Energy at 298.15K	-132.550742
HF Energy	-132.380488
Nuclear repulsion energy	63.186082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3225	2.08
2	A'	3350	3197	20.94
3	A'	1776	1695	9.32
4	A'	1361	1298	10.83
5	A'	1067	1018	1.56
6	A'	889	848	28.19
7	A'	572	545	92.93
8	A"	3321	3169	16.82
9	A"	1156	1103	43.47
10	A"	989	943	14.90
11	A"	759	724	9.08
12	A"	519	495	5.12

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.902	0.000
C2	-0.034	-0.479	0.637
C3	-0.034	-0.479	-0.637
H4	0.934	1.232	0.000
H5	-0.143	-0.901	1.615
H6	-0.143	-0.901	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5201	1.5201	1.0235	2.4224	2.4224
C2	1.5201		1.2732	2.0665	1.0708	2.2931
C3	1.5201	1.2732		2.0665	2.2931	1.0708
H4	1.0235	2.0665	2.0665		2.8840	2.8840
H5	2.4224	1.0708	2.2931	2.8840		3.2294
H6	2.4224	2.2931	1.0708	2.8840	3.2294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.242	N1	C2	H5	137.779
N1	C3	C2	65.242	N1	C3	H6	137.779
C2	N1	C3	49.517	C2	N1	H4	107.052
C2	C3	H6	155.978	C3	N1	H4	107.052
C3	C2	H5	155.978

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

using model chemistry: B2PLYP=FULL/TZVP

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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