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	hartrees
Energy at 0K	-132.246315
Energy at 298.15K	-132.248954
HF Energy	-131.771781
Nuclear repulsion energy	62.741100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3365	3267
2	A'	3265	3169
3	A'	1754	1703
4	A'	1403	1362
5	A'	1093	1061
6	A'	891	865
7	A'	510	495
8	A"	3309	3212
9	A"	1178	1143
10	A"	974	946
11	A"	663	644
12	A"	547	531

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.904	0.000
C2	-0.035	-0.480	0.644
C3	-0.035	-0.480	-0.644
H4	0.947	1.233	0.000
H5	-0.141	-0.903	1.631
H6	-0.141	-0.903	-1.631

	N1	C2	C3	H4	H5	H6
N1		1.5264	1.5264	1.0351	2.4367	2.4367
C2	1.5264		1.2880	2.0762	1.0793	2.3167
C3	1.5264	1.2880		2.0762	2.3167	1.0793
H4	1.0351	2.0762	2.0762		2.8990	2.8990
H5	2.4367	1.0793	2.3167	2.8990		3.2626
H6	2.4367	2.3167	1.0793	2.8990	3.2626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.046	N1	C2	H5	137.839
N1	C3	C2	65.046	N1	C3	H6	137.839
C2	N1	C3	49.908	C2	N1	H4	106.725
C2	C3	H6	156.170	C3	N1	H4	106.725
C3	C2	H5	156.170

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

using model chemistry: CCSD(T)=FULL/6-31G*

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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