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	hartrees
Energy at 0K	-132.435831
Energy at 298.15K	-132.438633
HF Energy	-131.827327
Nuclear repulsion energy	63.511858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3414	9.02
2	A'	3396	3396	2.37
3	A'	1782	1782	9.71
4	A'	1383	1383	14.18
5	A'	1103	1103	8.27
6	A'	918	918	27.38
7	A'	569	569	76.13
8	A"	3337	3337	17.34
9	A"	1182	1182	39.30
10	A"	1005	1005	16.05
11	A"	766	766	5.37
12	A"	617	617	3.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.891	0.000
C2	-0.036	-0.474	0.637
C3	-0.036	-0.474	-0.637
H4	0.925	1.232	0.000
H5	-0.123	-0.889	1.619
H6	-0.123	-0.889	-1.619

	N1	C2	C3	H4	H5	H6
N1		1.5058	1.5058	1.0198	2.4074	2.4074
C2	1.5058		1.2732	2.0591	1.0698	2.2947
C3	1.5058	1.2732		2.0591	2.2947	1.0698
H4	1.0198	2.0591	2.0591		2.8671	2.8671
H5	2.4074	1.0698	2.2947	2.8671		3.2371
H6	2.4074	2.2947	1.0698	2.8671	3.2371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.992	N1	C2	H5	137.720
N1	C3	C2	64.992	N1	C3	H6	137.720
C2	N1	C3	50.016	C2	N1	H4	107.677
C2	C3	H6	156.626	C3	N1	H4	107.677
C3	C2	H5	156.626

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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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