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	hartrees
Energy at 0K	-132.310201
Energy at 298.15K	-132.313261
HF Energy	-131.845926
Nuclear repulsion energy	63.509146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3126	0.74
2	A'	3185	3011	19.47
3	A'	1734	1639	11.31
4	A'	1562	1477	0.06
5	A'	1341	1268	7.91
6	A'	1084	1025	0.66
7	A'	1034	978	51.24
8	A'	696	658	11.21
9	A"	3278	3099	20.50
10	A"	1139	1077	1.91
11	A"	1001	946	0.37
12	A"	787	744	19.70

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.172	0.000
C2	0.000	0.749	0.000
C3	0.659	-0.533	0.000
H4	0.040	1.827	0.000
H5	1.042	-0.959	0.919
H6	1.042	-0.959	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2663	1.5694	2.1964	2.2610	2.2610
C2	1.2663		1.4419	1.0787	2.2021	2.2021
C3	1.5694	1.4419		2.4402	1.0830	1.0830
H4	2.1964	1.0787	2.4402		3.1003	3.1003
H5	2.2610	2.2021	1.0830	3.1003		1.8385
H6	2.2610	2.2021	1.0830	3.1003	1.8385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.489	N1	C2	H4	138.853
N1	C3	C2	49.511	N1	C3	H5	115.739
N1	C3	H6	115.739	C2	N1	C3	60.000
C2	C3	N1	49.511	C2	C3	H5	120.753
C2	C3	H6	120.753	C3	C2	H4	150.658
H5	C3	H6	116.161

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

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