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	hartrees
Energy at 0K	-132.322593
Energy at 298.15K	-132.325638
HF Energy	-131.862041
Nuclear repulsion energy	63.466578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3096	1.57
2	A'	3119	2986	19.93
3	A'	1720	1646	8.44
4	A'	1534	1468	0.31
5	A'	1329	1272	8.67
6	A'	1057	1012	0.03
7	A'	1013	970	59.08
8	A'	692	662	11.39
9	A"	3211	3074	23.52
10	A"	1126	1078	1.44
11	A"	993	951	0.35
12	A"	782	749	19.10

Atom	x (Å)	y (Å)	z (Å)
N1	-0.869	-0.169	0.000
C2	0.000	0.748	0.000
C3	0.660	-0.535	0.000
H4	0.035	1.832	0.000
H5	1.041	-0.964	0.924
H6	1.041	-0.964	-0.924

	N1	C2	C3	H4	H5	H6
N1		1.2625	1.5724	2.1950	2.2661	2.2661
C2	1.2625		1.4426	1.0847	2.2066	2.2066
C3	1.5724	1.4426		2.4478	1.0881	1.0881
H4	2.1950	1.0847	2.4478		3.1118	3.1118
H5	2.2661	2.2066	1.0881	3.1118		1.8489
H6	2.2661	2.2066	1.0881	3.1118	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.722	N1	C2	H4	138.393
N1	C3	C2	49.278	N1	C3	H5	115.610
N1	C3	H6	115.610	C2	N1	C3	60.000
C2	C3	N1	49.278	C2	C3	H5	120.728
C2	C3	H6	120.728	C3	C2	H4	150.885
H5	C3	H6	116.345

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

using model chemistry: QCISD/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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: QCISD/6-311G*

States and conformations

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