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	hartrees
Energy at 0K	-132.371959
Energy at 298.15K	-132.374632
HF Energy	-131.819338
Nuclear repulsion energy	62.920401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3374	3226
2	A'	3336	3189
3	A'	1740	1663
4	A'	1350	1290
5	A'	1078	1031
6	A'	881	842
7	A'	540	516
8	A"	3317	3171
9	A"	1150	1099
10	A"	982	939
11	A"	699	668
12	A"	523	500

Atom	x (Å)	y (Å)	z (Å)
N1	-0.033	0.905	0.000
C2	-0.033	-0.479	0.641
C3	-0.033	-0.479	-0.641
H4	0.941	1.228	0.000
H5	-0.158	-0.906	1.618
H6	-0.158	-0.906	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5258	1.5258	1.0264	2.4312	2.4312
C2	1.5258		1.2827	2.0676	1.0726	2.3022
C3	1.5258	1.2827		2.0676	2.3022	1.0726
H4	1.0264	2.0676	2.0676		2.8944	2.8944
H5	2.4312	1.0726	2.3022	2.8944		3.2352
H6	2.4312	2.3022	1.0726	2.8944	3.2352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.143	N1	C2	H5	138.004
N1	C3	C2	65.143	N1	C3	H6	138.004
C2	N1	C3	49.714	C2	N1	H4	106.574
C2	C3	H6	155.528	C3	N1	H4	106.574
C3	C2	H5	155.528

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

using model chemistry: CCSD(T)=FULL/TZVP

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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