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	hartrees
Energy at 0K	-132.374757
Energy at 298.15K	-132.377571
HF Energy	-131.829921
Nuclear repulsion energy	63.355765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3258	8.59
2	A'	3386	3241	2.39
3	A'	1785	1709	9.48
4	A'	1389	1329	13.58
5	A'	1100	1053	7.57
6	A'	916	877	27.21
7	A'	574	549	74.67
8	A"	3320	3177	17.15
9	A"	1175	1125	38.04
10	A"	1007	963	17.00
11	A"	771	737	4.64
12	A"	624	597	1.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.895	0.000
C2	-0.036	-0.476	0.637
C3	-0.036	-0.476	-0.637
H4	0.927	1.232	0.000
H5	-0.120	-0.895	1.619
H6	-0.120	-0.895	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5120	1.5120	1.0202	2.4148	2.4148
C2	1.5120		1.2745	2.0615	1.0704	2.2961
C3	1.5120	1.2745		2.0615	2.2961	1.0704
H4	1.0202	2.0615	2.0615		2.8702	2.8702
H5	2.4148	1.0704	2.2961	2.8702		3.2376
H6	2.4148	2.2961	1.0704	2.8702	3.2376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.072	N1	C2	H5	137.838
N1	C3	C2	65.072	N1	C3	H6	137.838
C2	N1	C3	49.857	C2	N1	H4	107.403
C2	C3	H6	156.487	C3	N1	H4	107.403
C3	C2	H5	156.487

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

using model chemistry: CCD/aug-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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