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	hartrees
Energy at 0K	-209.091872
Energy at 298.15K	-209.096664
HF Energy	-208.270260
Nuclear repulsion energy	151.678681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3148	0.59
2	A₁	3249	3110	0.16
3	A₁	1605	1536	9.54
4	A₁	1486	1422	28.35
5	A₁	1253	1199	5.93
6	A₁	1115	1067	38.17
7	A₁	1070	1024	0.06
8	A₁	899	860	10.93
9	A₂	929	889	0.00
10	A₂	888	850	0.00
11	A₂	520	498	0.00
12	B₁	898	859	0.01
13	B₁	736	704	68.68
14	B₁	572	547	21.51
15	B₂	4831	4623	78114.10
16	B₂	3260	3120	75.40
17	B₂	3238	3099	177.22
18	B₂	1336	1278	132.23
19	B₂	1303	1247	53.98
20	B₂	1037	993	4.27
21	B₂	897	859	1.90

Atom	y (Å)	z (Å)
N1	0.000	1.238
C2	1.057	0.424
C3	-1.057	0.424
C4	0.680	-0.979
C5	-0.680	-0.979
H6	2.062	0.818
H7	-2.062	0.818
H8	1.352	-1.820
H9	-1.352	-1.820

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3336	1.3336	2.3183	2.3183	2.1040	2.1040	3.3433	3.3433
C2	1.3336		2.1131	1.4521	2.2324	1.0800	3.1433	2.2634	3.2921
C3	1.3336	2.1131		2.2324	1.4521	3.1433	1.0800	3.2921	2.2634
C4	2.3183	1.4521	2.2324		1.3605	2.2668	3.2786	1.0768	2.1998
C5	2.3183	2.2324	1.4521	1.3605		3.2786	2.2668	2.1998	1.0768
H6	2.1040	1.0800	3.1433	2.2668	3.2786		4.1237	2.7324	4.3149
H7	2.1040	3.1433	1.0800	3.2786	2.2668	4.1237		4.3149	2.7324
H8	3.3433	2.2634	3.2921	1.0768	2.1998	2.7324	4.3149		2.7044
H9	3.3433	3.2921	2.2634	2.1998	1.0768	4.3149	2.7324	2.7044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.583	N1	C2	H6	120.967
N1	C3	C5	112.583	N1	C3	H7	120.967
C2	N1	C3	104.798	C2	C4	C5	105.018
C2	C4	H8	126.373	C3	C5	C4	105.018
C3	C5	H9	126.373	C4	C2	H6	126.450
C4	C5	H9	128.609	C5	C3	H7	126.450
C5	C4	H8	128.609

All results from a given calculation for C₄H₄N (pyrrolide radical)

using model chemistry: CCD/aug-cc-pVTZ

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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All results from a given calculation for C4H4N (pyrrolide radical)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N (pyrrolide radical)