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	hartrees
Energy at 0K	-132.563039
Energy at 298.15K	-132.566061
HF Energy	-132.409569
Nuclear repulsion energy	63.270375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3113	1.22
2	A'	3130	3011	21.63
3	A'	1686	1622	8.17
4	A'	1502	1445	0.22
5	A'	1297	1248	7.97
6	A'	1043	1003	0.13
7	A'	995	957	52.46
8	A'	659	633	12.40
9	A"	3229	3106	16.64
10	A"	1104	1062	1.59
11	A"	973	936	0.44
12	A"	781	751	18.25

Atom	x (Å)	y (Å)	z (Å)
N1	-0.872	-0.169	0.000
C2	0.000	0.750	0.000
C3	0.662	-0.537	0.000
H4	0.039	1.837	0.000
H5	1.044	-0.965	0.928
H6	1.044	-0.965	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2668	1.5771	2.2037	2.2725	2.2725
C2	1.2668		1.4471	1.0882	2.2118	2.2118
C3	1.5771	1.4471		2.4547	1.0908	1.0908
H4	2.2037	1.0882	2.4547		3.1185	3.1185
H5	2.2725	2.2118	1.0908	3.1185		1.8552
H6	2.2725	2.2118	1.0908	3.1185	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.701	N1	C2	H4	138.577
N1	C3	C2	49.299	N1	C3	H5	115.610
N1	C3	H6	115.610	C2	N1	C3	60.000
C2	C3	N1	49.299	C2	C3	H5	120.624
C2	C3	H6	120.624	C3	C2	H4	150.722
H5	C3	H6	116.500

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

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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