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	hartrees
Energy at 0K	-132.366975
Energy at 298.15K	-132.370099
HF Energy	-131.891370
Nuclear repulsion energy	64.359062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3328	0.38
2	A'	3208	3208	21.23
3	A'	1811	1811	13.33
4	A'	1580	1580	0.20
5	A'	1382	1382	9.71
6	A'	1115	1115	0.55
7	A'	1059	1059	52.73
8	A'	746	746	15.18
9	A"	3298	3298	17.41
10	A"	1165	1165	2.23
11	A"	1035	1035	0.15
12	A"	849	849	17.03

Atom	x (Å)	y (Å)	z (Å)
N1	-0.857	-0.164	0.000
C2	0.000	0.736	0.000
C3	0.649	-0.529	0.000
H4	0.044	1.808	0.000
H5	1.032	-0.950	0.913
H6	1.032	-0.950	-0.913

	N1	C2	C3	H4	H5	H6
N1		1.2432	1.5498	2.1688	2.2407	2.2407
C2	1.2432		1.4215	1.0731	2.1776	2.1776
C3	1.5498	1.4215		2.4138	1.0762	1.0762
H4	2.1688	1.0731	2.4138		3.0688	3.0688
H5	2.2407	2.1776	1.0762	3.0688		1.8265
H6	2.2407	2.1776	1.0762	3.0688	1.8265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.767	N1	C2	H4	138.772
N1	C3	C2	49.233	N1	C3	H5	115.962
N1	C3	H6	115.962	C2	N1	C3	60.000
C2	C3	N1	49.233	C2	C3	H5	120.720
C2	C3	H6	120.720	C3	C2	H4	150.462
H5	C3	H6	116.118

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

using model chemistry: CISD/Def2TZVPP

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: CISD/Def2TZVPP

States and conformations

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