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	hartrees
Energy at 0K	-132.431731
Energy at 298.15K
HF Energy	-132.324229
Nuclear repulsion energy	62.443632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3301	1.41
2	A'	3185	3185	8.71
3	A'	1632	1632	5.05
4	A'	1541	1541	0.68
5	A'	1254	1254	14.99
6	A'	1067	1067	11.53
7	A'	998	998	49.14
8	A'	603	603	5.96
9	A"	3290	3290	20.64
10	A"	1130	1130	0.87
11	A"	974	974	0.07
12	A"	796	796	24.34

Atom	x (Å)	y (Å)	z (Å)
N1	-0.890	-0.163	0.000
C2	0.000	0.761	0.000
C3	0.678	-0.551	0.000
H4	0.056	1.837	0.000
H5	1.051	-0.978	0.922
H6	1.051	-0.978	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2829	1.6154	2.2126	2.2985	2.2985
C2	1.2829		1.4775	1.0775	2.2319	2.2319
C3	1.6154	1.4775		2.4683	1.0826	1.0826
H4	2.2126	1.0775	2.4683		3.1254	3.1254
H5	2.2985	2.2319	1.0826	3.1254		1.8446
H6	2.2985	2.2319	1.0826	3.1254	1.8446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.241	N1	C2	H4	139.071
N1	C3	C2	48.759	N1	C3	H5	115.420
N1	C3	H6	115.420	C2	N1	C3	60.000
C2	C3	N1	48.759	C2	C3	H5	120.562
C2	C3	H6	120.562	C3	C2	H4	149.688
H5	C3	H6	116.848

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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=FULLultrafine/6-31G

States and conformations

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