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	hartrees
Energy at 0K	-132.313617
Energy at 298.15K	-132.316400
HF Energy	-131.792915
Nuclear repulsion energy	63.173215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3235	2.08
2	A'	3391	3212	18.66
3	A'	1781	1687	5.08
4	A'	1407	1333	15.99
5	A'	1100	1042	3.13
6	A'	918	870	22.00
7	A'	585	554	63.50
8	A"	3353	3177	16.18
9	A"	1184	1121	38.45
10	A"	985	933	15.36
11	A"	732	693	3.61
12	A"	606	574	1.95

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.899	0.000
C2	-0.038	-0.478	0.639
C3	-0.038	-0.478	-0.639
H4	0.934	1.223	0.000
H5	-0.109	-0.891	1.625
H6	-0.109	-0.891	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5177	1.5177	1.0244	2.4188	2.4188
C2	1.5177		1.2780	2.0602	1.0714	2.3023
C3	1.5177	1.2780		2.0602	2.3023	1.0714
H4	1.0244	2.0602	2.0602		2.8631	2.8631
H5	2.4188	1.0714	2.3023	2.8631		3.2495
H6	2.4188	2.3023	1.0714	2.8631	3.2495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.102	N1	C2	H5	137.530
N1	C3	C2	65.102	N1	C3	H6	137.530
C2	N1	C3	49.796	C2	N1	H4	106.664
C2	C3	H6	156.932	C3	N1	H4	106.664
C3	C2	H5	156.932

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

using model chemistry: QCISD/6-31G(2df,p)

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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