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	hartrees
Energy at 0K	-132.635062
Energy at 298.15K	-132.638103
HF Energy	-132.445686
Nuclear repulsion energy	63.814227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3233	1.39
2	A'	3131	3131	20.94
3	A'	1702	1702	8.64
4	A'	1523	1523	0.12
5	A'	1302	1302	9.49
6	A'	1057	1057	0.06
7	A'	1002	1002	54.04
8	A'	673	673	12.49
9	A"	3224	3224	15.96
10	A"	1124	1124	1.60
11	A"	990	990	0.30
12	A"	806	806	17.11

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.165	0.000
C2	0.000	0.743	0.000
C3	0.657	-0.534	0.000
H4	0.040	1.820	0.000
H5	1.036	-0.958	0.919
H6	1.036	-0.958	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2539	1.5665	2.1818	2.2555	2.2555
C2	1.2539		1.4360	1.0783	2.1929	2.1929
C3	1.5665	1.4360		2.4339	1.0803	1.0803
H4	2.1818	1.0783	2.4339		3.0908	3.0908
H5	2.2555	2.1929	1.0803	3.0908		1.8376
H6	2.2555	2.1929	1.0803	3.0908	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.867	N1	C2	H4	138.494
N1	C3	C2	49.133	N1	C3	H5	115.671
N1	C3	H6	115.671	C2	N1	C3	60.000
C2	C3	N1	49.133	C2	C3	H5	120.602
C2	C3	H6	120.602	C3	C2	H4	150.639
H5	C3	H6	116.529

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/Def2TZVPP

States and conformations

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