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	hartrees
Energy at 0K	-132.651526
Energy at 298.15K	-132.654611
HF Energy	-132.651526
Nuclear repulsion energy	64.029358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3220	1.11
2	A'	3132	3132	21.05
3	A'	1785	1785	10.80
4	A'	1539	1539	0.11
5	A'	1356	1356	8.56
6	A'	1061	1061	0.11
7	A'	1023	1023	63.41
8	A'	745	745	15.49
9	A"	3223	3223	20.28
10	A"	1136	1136	1.42
11	A"	1007	1007	0.18
12	A"	810	810	17.95

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.166	0.000
C2	0.000	0.739	0.000
C3	0.653	-0.530	0.000
H4	0.033	1.822	0.000
H5	1.036	-0.958	0.920
H6	1.036	-0.958	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2488	1.5563	2.1794	2.2520	2.2520
C2	1.2488		1.4276	1.0831	2.1913	2.1913
C3	1.5563	1.4276		2.4324	1.0850	1.0850
H4	2.1794	1.0831	2.4324		3.0952	3.0952
H5	2.2520	2.1913	1.0850	3.0952		1.8410
H6	2.2520	2.1913	1.0850	3.0952	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.753	N1	C2	H4	138.222
N1	C3	C2	49.247	N1	C3	H5	115.843
N1	C3	H6	115.843	C2	N1	C3	60.000
C2	C3	N1	49.247	C2	C3	H5	120.805
C2	C3	H6	120.805	C3	C2	H4	151.025
H5	C3	H6	116.073

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

using model chemistry: M06-2X/6-311G*

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	-0.216
2	C	-0.036
3	C	-0.444
4	H	0.233
5	H	0.232
6	H	0.232

	x	y	z	Total
	1.779	1.283	0.000	2.194
CHELPG
AIM
ESP

	x	y	z
x	3.905	-0.513	0.000
y	-0.513	4.317	0.000
z	0.000	0.000	2.715

<r²>	33.065
(<r²>)^1/2	5.750

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

using model chemistry: M06-2X/6-311G*

States and conformations

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