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	hartrees
Energy at 0K	-132.518754
Energy at 298.15K	-132.521495
HF Energy	-132.346830
Nuclear repulsion energy	63.171035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3400	1.35
2	A'	3354	3354	23.64
3	A'	1779	1779	5.36
4	A'	1396	1396	13.32
5	A'	1076	1076	1.62
6	A'	904	904	21.87
7	A'	585	585	62.34
8	A"	3338	3338	14.10
9	A"	1167	1167	37.63
10	A"	971	971	16.35
11	A"	737	737	3.88
12	A"	552	552	1.85

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.901	0.000
C2	-0.038	-0.479	0.637
C3	-0.038	-0.479	-0.637
H4	0.935	1.225	0.000
H5	-0.109	-0.895	1.621
H6	-0.109	-0.895	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5199	1.5199	1.0250	2.4206	2.4206
C2	1.5199		1.2747	2.0623	1.0707	2.2978
C3	1.5199	1.2747		2.0623	2.2978	1.0707
H4	1.0250	2.0623	2.0623		2.8653	2.8653
H5	2.4206	1.0707	2.2978	2.8653		3.2426
H6	2.4206	2.2978	1.0707	2.8653	3.2426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.207	N1	C2	H5	137.581
N1	C3	C2	65.207	N1	C3	H6	137.581
C2	N1	C3	49.586	C2	N1	H4	106.640
C2	C3	H6	156.772	C3	N1	H4	106.640
C3	C2	H5	156.772

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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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