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	hartrees
Energy at 0K	-132.286983
Energy at 298.15K	-132.289750
HF Energy	-131.809106
Nuclear repulsion energy	62.996236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3383	2.12
2	A'	3371	3371	24.96
3	A'	1763	1763	6.03
4	A'	1388	1388	13.56
5	A'	1101	1101	3.04
6	A'	909	909	22.15
7	A'	564	564	77.44
8	A"	3323	3323	12.09
9	A"	1177	1177	38.27
10	A"	987	987	13.39
11	A"	736	736	4.82
12	A"	593	593	4.46

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.902	0.000
C2	-0.036	-0.478	0.642
C3	-0.036	-0.478	-0.642
H4	0.939	1.221	0.000
H5	-0.128	-0.898	1.627
H6	-0.128	-0.898	-1.627

	N1	C2	C3	H4	H5	H6
N1		1.5214	1.5214	1.0256	2.4275	2.4275
C2	1.5214		1.2832	2.0608	1.0750	2.3089
C3	1.5214	1.2832		2.0608	2.3089	1.0750
H4	1.0256	2.0608	2.0608		2.8762	2.8762
H5	2.4275	1.0750	2.3089	2.8762		3.2539
H6	2.4275	2.3089	1.0750	2.8762	3.2539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.057	N1	C2	H5	137.786
N1	C3	C2	65.057	N1	C3	H6	137.786
C2	N1	C3	49.886	C2	N1	H4	106.385
C2	C3	H6	156.433	C3	N1	H4	106.385
C3	C2	H5	156.433

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

using model chemistry: CCSD/6-311G**

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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