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	hartrees
Energy at 0K	-132.251814
Energy at 298.15K	-132.254913
HF Energy	-131.848533
Nuclear repulsion energy	63.634087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3059	0.68
2	A'	3195	2945	19.36
3	A'	1800	1660	11.46
4	A'	1550	1429	0.10
5	A'	1380	1272	8.93
6	A'	1086	1001	0.16
7	A'	1040	958	52.11
8	A'	729	672	12.11
9	A"	3290	3033	23.65
10	A"	1141	1052	2.17
11	A"	1012	933	0.15
12	A"	825	760	15.72

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.168	0.000
C2	0.000	0.745	0.000
C3	0.655	-0.533	0.000
H4	0.044	1.832	0.000
H5	1.045	-0.961	0.926
H6	1.045	-0.961	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2584	1.5639	2.1976	2.2668	2.2668
C2	1.2584		1.4358	1.0882	2.2044	2.2044
C3	1.5639	1.4358		2.4426	1.0921	1.0921
H4	2.1976	1.0882	2.4426		3.1082	3.1082
H5	2.2668	2.2044	1.0921	3.1082		1.8514
H6	2.2668	2.2044	1.0921	3.1082	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.619	N1	C2	H4	138.835
N1	C3	C2	49.381	N1	C3	H5	116.044
N1	C3	H6	116.044	C2	N1	C3	60.000
C2	C3	N1	49.381	C2	C3	H5	120.793
C2	C3	H6	120.793	C3	C2	H4	150.546
H5	C3	H6	115.913

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

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

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