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	hartrees
Energy at 0K	-132.306895
Energy at 298.15K	-132.309788
HF Energy	-131.828397
Nuclear repulsion energy	63.806742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3254	11.33
2	A'	3464	3220	2.42
3	A'	1848	1719	7.77
4	A'	1427	1327	16.79
5	A'	1135	1056	8.25
6	A'	951	885	28.60
7	A'	616	573	79.68
8	A"	3397	3158	19.49
9	A"	1210	1125	41.68
10	A"	1044	971	16.36
11	A"	819	762	5.63
12	A"	652	606	4.18

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.889	0.000
C2	-0.036	-0.473	0.632
C3	-0.036	-0.473	-0.632
H4	0.919	1.225	0.000
H5	-0.115	-0.888	1.609
H6	-0.115	-0.888	-1.609

	N1	C2	C3	H4	H5	H6
N1		1.5011	1.5011	1.0128	2.3989	2.3989
C2	1.5011		1.2645	2.0481	1.0647	2.2811
C3	1.5011	1.2645		2.0481	2.2811	1.0647
H4	1.0128	2.0481	2.0481		2.8507	2.8507
H5	2.3989	1.0647	2.2811	2.8507		3.2185
H6	2.3989	2.2811	1.0647	2.8507	3.2185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.090	N1	C2	H5	137.788
N1	C3	C2	65.090	N1	C3	H6	137.788
C2	N1	C3	49.819	C2	N1	H4	107.523
C2	C3	H6	156.577	C3	N1	H4	107.523
C3	C2	H5	156.577

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

using model chemistry: CISD/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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