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	hartrees
Energy at 0K	-132.260909
Energy at 298.15K	-132.263626
HF Energy	-131.800013
Nuclear repulsion energy	62.985381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3205	1.48
2	A'	3356	3199	29.46
3	A'	1760	1678	5.57
4	A'	1407	1342	16.86
5	A'	1103	1052	2.27
6	A'	904	862	25.75
7	A'	540	515	87.05
8	A"	3301	3148	8.40
9	A"	1193	1138	42.04
10	A"	971	926	14.00
11	A"	699	666	5.15
12	A"	580	553	6.77

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.900	0.000
C2	-0.034	-0.478	0.642
C3	-0.034	-0.478	-0.642
H4	0.935	1.233	0.000
H5	-0.145	-0.897	1.628
H6	-0.145	-0.897	-1.628

	N1	C2	C3	H4	H5	H6
N1		1.5202	1.5202	1.0249	2.4272	2.4272
C2	1.5202		1.2841	2.0688	1.0767	2.3107
C3	1.5202	1.2841		2.0688	2.3107	1.0767
H4	1.0249	2.0688	2.0688		2.8905	2.8905
H5	2.4272	1.0767	2.3107	2.8905		3.2551
H6	2.4272	2.3107	1.0767	2.8905	3.2551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.017	N1	C2	H5	137.686
N1	C3	C2	65.017	N1	C3	H6	137.686
C2	N1	C3	49.965	C2	N1	H4	107.137
C2	C3	H6	156.244	C3	N1	H4	107.137
C3	C2	H5	156.244

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

using model chemistry: CCSD/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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