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	hartrees
Energy at 0K	-131.856428
Energy at 298.15K	-131.859483
HF Energy	-131.856428
Nuclear repulsion energy	62.700138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3150	1.18
2	A'	3186	3055	3.83
3	A'	1661	1592	3.70
4	A'	1539	1476	0.51
5	A'	1233	1182	17.93
6	A'	1061	1017	20.37
7	A'	998	957	50.95
8	A'	683	655	4.48
9	A"	3288	3152	9.07
10	A"	1126	1079	1.69
11	A"	987	946	0.00
12	A"	855	820	28.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.888	-0.155	0.000
C2	0.000	0.755	0.000
C3	0.676	-0.554	0.000
H4	0.068	1.827	0.000
H5	1.046	-0.973	0.926
H6	1.046	-0.973	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2715	1.6139	2.2013	2.2943	2.2943
C2	1.2715		1.4729	1.0749	2.2214	2.2214
C3	1.6139	1.4729		2.4577	1.0813	1.0813
H4	2.2013	1.0749	2.4577		3.1070	3.1070
H5	2.2943	2.2214	1.0813	3.1070		1.8516
H6	2.2943	2.2214	1.0813	3.1070	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.615	N1	C2	H4	139.337
N1	C3	C2	48.385	N1	C3	H5	115.269
N1	C3	H6	115.269	C2	N1	C3	60.000
C2	C3	N1	48.385	C2	C3	H5	120.071
C2	C3	H6	120.071	C3	C2	H4	149.047
H5	C3	H6	117.785

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

using model chemistry: M06-2X/3-21G

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	-0.352
2	C	0.025
3	C	-0.362
4	H	0.233
5	H	0.228
6	H	0.228

	x	y	z	Total
	1.915	1.263	0.000	2.294
CHELPG
AIM
ESP

	x	y	z
x	3.440	-0.627	0.000
y	-0.627	3.985	0.000
z	0.000	0.000	2.213

<r²>	34.065
(<r²>)^1/2	5.836

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

using model chemistry: M06-2X/3-21G

States and conformations

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