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	hartrees
Energy at 0K	-132.695106
Energy at 298.15K	-132.698160
HF Energy	-132.695106
Nuclear repulsion energy	63.575377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3090	4.51
2	A'	3109	2980	26.90
3	A'	1740	1668	9.61
4	A'	1534	1470	0.26
5	A'	1326	1271	7.73
6	A'	1051	1007	0.29
7	A'	1007	966	51.50
8	A'	715	686	12.51
9	A"	3196	3064	31.41
10	A"	1122	1076	1.51
11	A"	990	949	0.04
12	A"	796	763	13.97

Atom	x (Å)	y (Å)	z (Å)
N1	-0.867	-0.171	0.000
C2	0.000	0.747	0.000
C3	0.656	-0.533	0.000
H4	0.040	1.831	0.000
H5	1.045	-0.961	0.922
H6	1.045	-0.961	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2625	1.5656	2.1975	2.2645	2.2645
C2	1.2625		1.4382	1.0844	2.2042	2.2042
C3	1.5656	1.4382		2.4423	1.0882	1.0882
H4	2.1975	1.0844	2.4423		3.1068	3.1068
H5	2.2645	2.2042	1.0882	3.1068		1.8439
H6	2.2645	2.2042	1.0882	3.1068	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.518	N1	C2	H4	138.768
N1	C3	C2	49.482	N1	C3	H5	115.978
N1	C3	H6	115.978	C2	N1	C3	60.000
C2	C3	N1	49.482	C2	C3	H5	120.867
C2	C3	H6	120.867	C3	C2	H4	150.714
H5	C3	H6	115.825

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

using model chemistry: TPSSh/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	-0.324
2	C	0.116
3	C	-0.214
4	H	0.146
5	H	0.138
6	H	0.138

	x	y	z	Total
	1.764	1.263	0.000	2.170
CHELPG
AIM
ESP

	x	y	z
x	3.739	-0.537	0.000
y	-0.537	4.287	0.000
z	0.000	0.000	2.601

<r²>	33.160
(<r²>)^1/2	5.759

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

using model chemistry: TPSSh/6-31G**

States and conformations

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