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	hartrees
Energy at 0K	-22.872183
Energy at 298.15K	-22.875216
HF Energy	-22.872183
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3247	1.59
2	A'	3114	3114	23.21
3	A'	1648	1648	8.02
4	A'	1517	1517	0.91
5	A'	1269	1269	11.61
6	A'	1069	1069	17.93
7	A'	1004	1004	54.68
8	A'	656	656	13.25
9	A"	3229	3229	30.89
10	A"	1118	1118	0.60
11	A"	978	978	0.03
12	A"	788	788	31.07

Atom	x (Å)	y (Å)	z (Å)
N1	-0.889	-0.170	0.000
C2	0.000	0.763	0.000
C3	0.676	-0.549	0.000
H4	0.046	1.843	0.000
H5	1.061	-0.971	0.925
H6	1.061	-0.971	-0.925

	N1	C2	C3	H4	H5	H6
N1		1.2883	1.6096	2.2195	2.3015	2.3015
C2	1.2883		1.4754	1.0812	2.2329	2.2329
C3	1.6096	1.4754		2.4733	1.0870	1.0870
H4	2.2195	1.0812	2.4733		3.1309	3.1309
H5	2.3015	2.2329	1.0870	3.1309		1.8496
H6	2.3015	2.2329	1.0870	3.1309	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.872	N1	C2	H4	138.840
N1	C3	C2	49.128	N1	C3	H5	115.828
N1	C3	H6	115.828	C2	N1	C3	60.000
C2	C3	N1	49.128	C2	C3	H5	120.490
C2	C3	H6	120.490	C3	C2	H4	150.288
H5	C3	H6	116.585

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

using model chemistry: wB97X-D/CEP-121G

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	-0.058
2	C	-0.133
3	C	-0.340
4	H	0.185
5	H	0.173
6	H	0.173

	x	y	z	Total
	2.040	1.356	0.000	2.450
CHELPG
AIM
ESP

	x	y	z
x	4.333	-0.524	0.000
y	-0.524	4.561	0.000
z	0.000	0.000	2.812

<r²>	29.915
(<r²>)^1/2	5.469

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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