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	hartrees
Energy at 0K	-132.238016
Energy at 298.15K	-132.240791
HF Energy	-131.781355
Nuclear repulsion energy	63.155987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3222	1.88
2	A'	3403	3191	34.36
3	A'	1810	1697	4.51
4	A'	1414	1326	15.87
5	A'	1135	1064	3.78
6	A'	928	870	18.09
7	A'	549	515	70.03
8	A"	3377	3167	7.84
9	A"	1203	1128	37.74
10	A"	1016	953	14.51
11	A"	724	679	4.42
12	A"	621	582	2.40

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.898	0.000
C2	-0.036	-0.476	0.641
C3	-0.036	-0.476	-0.641
H4	0.935	1.228	0.000
H5	-0.129	-0.899	1.621
H6	-0.129	-0.899	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5157	1.5157	1.0256	2.4214	2.4214
C2	1.5157		1.2817	2.0632	1.0713	2.3025
C3	1.5157	1.2817		2.0632	2.3025	1.0713
H4	1.0256	2.0632	2.0632		2.8781	2.8781
H5	2.4214	1.0713	2.3025	2.8781		3.2411
H6	2.4214	2.3025	1.0713	2.8781	3.2411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.988	N1	C2	H5	138.130
N1	C3	C2	64.988	N1	C3	H6	138.130
C2	N1	C3	50.024	C2	N1	H4	106.970
C2	C3	H6	156.137	C3	N1	H4	106.970
C3	C2	H5	156.137

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

using model chemistry: CCD/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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