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	hartrees
Energy at 0K	-131.331410
Energy at 298.15K	-131.334075
HF Energy	-131.013334
Nuclear repulsion energy	60.931036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3214	2.87
2	A'	3123	2987	50.71
3	A'	1702	1628	4.19
4	A'	1390	1330	19.43
5	A'	1040	995	2.21
6	A'	804	769	5.78
7	A'	589	564	89.88
8	A"	3300	3156	4.66
9	A"	1148	1098	29.33
10	A"	1022	977	21.71
11	A"	732	700	3.15
12	A"	495	474	1.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.968	0.000
C2	-0.038	-0.508	0.648
C3	-0.038	-0.508	-0.648
H4	0.968	1.254	0.000
H5	-0.120	-0.966	1.615
H6	-0.120	-0.966	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.6117	1.6117	1.0464	2.5213	2.5213
C2	1.6117		1.2952	2.1301	1.0739	2.3104
C3	1.6117	1.2952		2.1301	2.3104	1.0739
H4	1.0464	2.1301	2.1301		2.9536	2.9536
H5	2.5213	1.0739	2.3104	2.9536		3.2309
H6	2.5213	2.3104	1.0739	2.9536	3.2309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.309	N1	C2	H5	138.834
N1	C3	C2	66.309	N1	C3	H6	138.834
C2	N1	C3	47.383	C2	N1	H4	104.501
C2	C3	H6	154.314	C3	N1	H4	104.501
C3	C2	H5	154.314

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

using model chemistry: CCD/3-21G*

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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