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	hartrees
Energy at 0K	-132.268265
Energy at 298.15K	-132.270905
HF Energy	-131.784116
Nuclear repulsion energy	62.292987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3354	3231
2	A'	3292	3171
3	A'	1720	1657
4	A'	1376	1325
5	A'	1071	1032
6	A'	867	835
7	A'	508	489
8	A"	3299	3177
9	A"	1158	1115
10	A"	951	916
11	A"	676	651
12	A"	540	520

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.912	0.000
C2	-0.037	-0.481	0.651
C3	-0.037	-0.481	-0.651
H4	0.955	1.216	0.000
H5	-0.123	-0.913	1.645
H6	-0.123	-0.913	-1.645

	N1	C2	C3	H4	H5	H6
N1		1.5370	1.5370	1.0377	2.4580	2.4580
C2	1.5370		1.3015	2.0705	1.0872	2.3372
C3	1.5370	1.3015		2.0705	2.3372	1.0872
H4	1.0377	2.0705	2.0705		2.8981	2.8981
H5	2.4580	1.0872	2.3372	2.8981		3.2891
H6	2.4580	2.3372	1.0872	2.8981	3.2891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.952	N1	C2	H5	138.362
N1	C3	C2	64.952	N1	C3	H6	138.362
C2	N1	C3	50.097	C2	N1	H4	105.414
C2	C3	H6	156.082	C3	N1	H4	105.414
C3	C2	H5	156.082

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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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