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	hartrees
Energy at 0K	-131.761465
Energy at 298.15K	-131.764489
HF Energy	-131.761465
Nuclear repulsion energy	62.651729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3151	1.04
2	A'	3173	3048	5.75
3	A'	1646	1581	3.59
4	A'	1527	1466	0.69
5	A'	1223	1174	16.36
6	A'	1042	1001	14.52
7	A'	982	943	63.94
8	A'	664	638	4.88
9	A"	3280	3150	12.83
10	A"	1115	1070	1.35
11	A"	976	937	0.02
12	A"	822	790	29.84

Atom	x (Å)	y (Å)	z (Å)
N1	-0.888	-0.156	0.000
C2	0.000	0.756	0.000
C3	0.676	-0.554	0.000
H4	0.071	1.830	0.000
H5	1.045	-0.974	0.928
H6	1.045	-0.974	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2730	1.6142	2.2053	2.2945	2.2945
C2	1.2730		1.4735	1.0763	2.2231	2.2231
C3	1.6142	1.4735		2.4589	1.0831	1.0831
H4	2.2053	1.0763	2.4589		3.1092	3.1092
H5	2.2945	2.2231	1.0831	3.1092		1.8558
H6	2.2945	2.2231	1.0831	3.1092	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.569	N1	C2	H4	139.518
N1	C3	C2	48.431	N1	C3	H5	115.151
N1	C3	H6	115.151	C2	N1	C3	60.000
C2	C3	N1	48.431	C2	C3	H5	120.038
C2	C3	H6	120.038	C3	C2	H4	148.913
H5	C3	H6	117.908

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

using model chemistry: PBE1PBE/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	-0.360
2	C	0.032
3	C	-0.405
4	H	0.244
5	H	0.244
6	H	0.244

	x	y	z	Total
	1.869	1.264	0.000	2.256
CHELPG
AIM
ESP

	x	y	z
x	3.411	-0.616	0.000
y	-0.616	3.981	0.000
z	0.000	0.000	2.247

<r²>	34.020
(<r²>)^1/2	5.833

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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