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	hartrees
Energy at 0K	-132.364615
Energy at 298.15K	-132.367426
HF Energy	-131.827226
Nuclear repulsion energy	63.351593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3176	13.64
2	A'	3393	3168	1.80
3	A'	1789	1670	7.09
4	A'	1399	1306	15.68
5	A'	1107	1034	5.13
6	A'	917	857	25.44
7	A'	570	532	74.08
8	A"	3329	3109	14.93
9	A"	1181	1103	38.00
10	A"	1010	943	16.38
11	A"	767	716	4.39
12	A"	624	583	2.64

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.896	0.000
C2	-0.036	-0.476	0.637
C3	-0.036	-0.476	-0.637
H4	0.930	1.224	0.000
H5	-0.120	-0.896	1.618
H6	-0.120	-0.896	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5128	1.5128	1.0201	2.4157	2.4157
C2	1.5128		1.2744	2.0560	1.0701	2.2953
C3	1.5128	1.2744		2.0560	2.2953	1.0701
H4	1.0201	2.0560	2.0560		2.8656	2.8656
H5	2.4157	1.0701	2.2953	2.8656		3.2357
H6	2.4157	2.2953	1.0701	2.8656	3.2357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.090	N1	C2	H5	137.891
N1	C3	C2	65.090	N1	C3	H6	137.891
C2	N1	C3	49.819	C2	N1	H4	106.916
C2	C3	H6	156.413	C3	N1	H4	106.916
C3	C2	H5	156.413

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

using model chemistry: CCD/cc-pVTZ

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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