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	hartrees
Energy at 0K	-132.558650
Energy at 298.15K	-132.561717
HF Energy	-132.558650
Nuclear repulsion energy	63.098665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3311	0.73
2	A'	3193	3193	6.64
3	A'	1720	1720	7.21
4	A'	1554	1554	0.46
5	A'	1307	1307	12.20
6	A'	1101	1101	18.26
7	A'	1031	1031	49.93
8	A'	689	689	8.31
9	A"	3291	3291	17.88
10	A"	1141	1141	1.08
11	A"	1000	1000	0.00
12	A"	825	825	27.02

Atom	x (Å)	y (Å)	z (Å)
N1	-0.878	-0.165	0.000
C2	0.000	0.753	0.000
C3	0.666	-0.543	0.000
H4	0.054	1.828	0.000
H5	1.049	-0.967	0.919
H6	1.049	-0.967	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2701	1.5900	2.2000	2.2807	2.2807
C2	1.2701		1.4566	1.0766	2.2140	2.2140
C3	1.5900	1.4566		2.4485	1.0820	1.0820
H4	2.2000	1.0766	2.4485		3.1059	3.1059
H5	2.2807	2.2140	1.0820	3.1059		1.8377
H6	2.2807	2.2140	1.0820	3.1059	1.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.963	N1	C2	H4	139.110
N1	C3	C2	49.037	N1	C3	H5	115.896
N1	C3	H6	115.896	C2	N1	C3	60.000
C2	C3	N1	49.037	C2	C3	H5	120.697
C2	C3	H6	120.697	C3	C2	H4	149.927
H5	C3	H6	116.246

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	N	-0.294
2	C	0.035
3	C	-0.299
4	H	0.198
5	H	0.180
6	H	0.180

	x	y	z	Total
	1.993	1.328	0.000	2.395
CHELPG
AIM
ESP

	x	y	z
x	3.760	-0.566	0.000
y	-0.566	4.181	0.000
z	0.000	0.000	2.408

<r²>	33.763
(<r²>)^1/2	5.811

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

using model chemistry: M06-2X/6-31G

States and conformations

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