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	hartrees
Energy at 0K	-132.319051
Energy at 298.15K	-132.321711
HF Energy	-131.819060
Nuclear repulsion energy	62.852574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3373	3249
2	A'	3334	3211
3	A'	1736	1673
4	A'	1348	1299
5	A'	1075	1036
6	A'	878	846
7	A'	537	518
8	A"	3316	3194
9	A"	1147	1105
10	A"	981	944
11	A"	693	667
12	A"	515	496

Atom	x (Å)	y (Å)	z (Å)
N1	-0.033	0.906	0.000
C2	-0.033	-0.480	0.642
C3	-0.033	-0.480	-0.642
H4	0.942	1.228	0.000
H5	-0.159	-0.906	1.619
H6	-0.159	-0.906	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5280	1.5280	1.0269	2.4334	2.4334
C2	1.5280		1.2838	2.0689	1.0733	2.3042
C3	1.5280	1.2838		2.0689	2.3042	1.0733
H4	1.0269	2.0689	2.0689		2.8959	2.8959
H5	2.4334	1.0733	2.3042	2.8959		3.2384
H6	2.4334	2.3042	1.0733	2.8959	3.2384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.159	N1	C2	H5	137.930
N1	C3	C2	65.159	N1	C3	H6	137.930
C2	N1	C3	49.683	C2	N1	H4	106.494
C2	C3	H6	155.574	C3	N1	H4	106.494
C3	C2	H5	155.574

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

using model chemistry: QCISD(T)/TZVP

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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