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	hartrees
Energy at 0K	-132.302647
Energy at 298.15K	-132.305687
HF Energy	-131.846595
Nuclear repulsion energy	63.122947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3082	0.89
2	A'	3137	2971	17.76
3	A'	1724	1633	8.29
4	A'	1513	1433	0.09
5	A'	1333	1263	7.99
6	A'	1047	992	0.38
7	A'	1004	951	48.75
8	A'	688	652	9.15
9	A"	3232	3061	22.17
10	A"	1110	1052	1.96
11	A"	981	929	0.31
12	A"	780	739	15.79

Atom	x (Å)	y (Å)	z (Å)
N1	-0.873	-0.171	0.000
C2	0.000	0.752	0.000
C3	0.661	-0.537	0.000
H4	0.042	1.845	0.000
H5	1.051	-0.967	0.932
H6	1.051	-0.967	-0.932

	N1	C2	C3	H4	H5	H6
N1		1.2704	1.5773	2.2139	2.2806	2.2806
C2	1.2704		1.4484	1.0937	2.2192	2.2192
C3	1.5773	1.4484		2.4607	1.0974	1.0974
H4	2.2139	1.0937	2.4607		3.1287	3.1287
H5	2.2806	2.2192	1.0974	3.1287		1.8635
H6	2.2806	2.2192	1.0974	3.1287	1.8635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.574	N1	C2	H4	138.806
N1	C3	C2	49.426	N1	C3	H5	115.838
N1	C3	H6	115.838	C2	N1	C3	60.000
C2	C3	N1	49.426	C2	C3	H5	120.688
C2	C3	H6	120.688	C3	C2	H4	150.620
H5	C3	H6	116.210

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: CCSD/cc-pVDZ

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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)