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	hartrees
Energy at 0K	-132.538085
Energy at 298.15K
HF Energy	-132.368943
Nuclear repulsion energy	63.059602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3374	1.40
2	A'	3351	3351	26.70
3	A'	1766	1766	6.04
4	A'	1380	1380	13.09
5	A'	1068	1068	1.36
6	A'	894	894	25.67
7	A'	565	565	81.21
8	A"	3313	3313	13.55
9	A"	1162	1162	41.13
10	A"	980	980	15.29
11	A"	756	756	6.02
12	A"	531	531	4.46

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.904	0.000
C2	-0.036	-0.479	0.638
C3	-0.036	-0.479	-0.638
H4	0.938	1.223	0.000
H5	-0.128	-0.900	1.621
H6	-0.128	-0.900	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5235	1.5235	1.0245	2.4265	2.4265
C2	1.5235		1.2768	2.0624	1.0723	2.2997
C3	1.5235	1.2768		2.0624	2.2997	1.0723
H4	1.0245	2.0624	2.0624		2.8754	2.8754
H5	2.4265	1.0723	2.2997	2.8754		3.2412
H6	2.4265	2.2997	1.0723	2.8754	3.2412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.225	N1	C2	H5	137.716
N1	C3	C2	65.225	N1	C3	H6	137.716
C2	N1	C3	49.550	C2	N1	H4	106.427
C2	C3	H6	156.335	C3	N1	H4	106.427
C3	C2	H5	156.335

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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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