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	hartrees
Energy at 0K	-132.336438
Energy at 298.15K	-132.339150
HF Energy	-131.791800
Nuclear repulsion energy	62.900503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3392	3392
2	A'	3359	3359
3	A'	1740	1740
4	A'	1391	1391
5	A'	1079	1079
6	A'	896	896
7	A'	553	553
8	A"	3333	3333
9	A"	1167	1167
10	A"	963	963
11	A"	695	695
12	A"	573	573

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.904	0.000
C2	-0.038	-0.480	0.642
C3	-0.038	-0.480	-0.642
H4	0.939	1.220	0.000
H5	-0.112	-0.896	1.628
H6	-0.112	-0.896	-1.628

	N1	C2	C3	H4	H5	H6
N1		1.5259	1.5259	1.0269	2.4287	2.4287
C2	1.5259		1.2841	2.0633	1.0731	2.3094
C3	1.5259	1.2841		2.0633	2.3094	1.0731
H4	1.0269	2.0633	2.0633		2.8697	2.8697
H5	2.4287	1.0731	2.3094	2.8697		3.2567
H6	2.4287	2.3094	1.0731	2.8697	3.2567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.117	N1	C2	H5	137.607
N1	C3	C2	65.117	N1	C3	H6	137.607
C2	N1	C3	49.766	C2	N1	H4	106.202
C2	C3	H6	156.803	C3	N1	H4	106.202
C3	C2	H5	156.803

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

using model chemistry: CCSD(T)/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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