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	hartrees
Energy at 0K	-132.548025
Energy at 298.15K
HF Energy	-132.380489
Nuclear repulsion energy	63.186068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3381	2.08
2	A'	3351	3351	20.95
3	A'	1776	1776	9.33
4	A'	1361	1361	10.85
5	A'	1067	1067	1.55
6	A'	889	889	28.19
7	A'	572	572	92.93
8	A"	3322	3322	16.82
9	A"	1156	1156	43.46
10	A"	989	989	14.89
11	A"	759	759	9.08
12	A"	519	519	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		3.2293
H6	2.4224	2.2931	1.0708	2.8840	3.2293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.242	N1	C2	H5	137.781
N1	C3	C2	65.242	N1	C3	H6	137.781
C2	N1	C3	49.517	C2	N1	H4	107.053
C2	C3	H6	155.976	C3	N1	H4	107.053
C3	C2	H5	155.976

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

using model chemistry: B2PLYP=FULLultrafine/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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