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	hartrees
Energy at 0K	-209.508601
Energy at 298.15K	-209.513189
HF Energy	-209.508601
Nuclear repulsion energy	151.672520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3133	1.12
2	A₁	3230	3090	0.68
3	A₁	1585	1516	1.98
4	A₁	1462	1398	26.04
5	A₁	1217	1164	2.64
6	A₁	1096	1049	40.12
7	A₁	1049	1003	0.01
8	A₁	882	843	10.33
9	A₂	950	909	0.00
10	A₂	832	796	0.00
11	A₂	495	473	0.00
12	B₁	853	816	3.00
13	B₁	732	700	65.83
14	B₁	541	517	22.81
15	B₂	3255	3114	5.23
16	B₂	3226	3086	15.95
17	B₂	1367	1308	51.21
18	B₂	1298	1241	0.07
19	B₂	1094	1047	5.32
20	B₂	945	904	0.01
21	B₂	686	656	5.06

Atom	y (Å)	z (Å)
N1	0.000	1.253
C2	1.047	0.414
C3	-1.047	0.414
C4	0.680	-0.976
C5	-0.680	-0.976
H6	2.051	0.814
H7	-2.051	0.814
H8	1.337	-1.829
H9	-1.337	-1.829

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3419	1.3419	2.3307	2.3307	2.0974	2.0974	3.3605	3.3605
C2	1.3419		2.0933	1.4368	2.2165	1.0811	3.1232	2.2619	3.2733
C3	1.3419	2.0933		2.2165	1.4368	3.1232	1.0811	3.2733	2.2619
C4	2.3307	1.4368	2.2165		1.3608	2.2541	3.2653	1.0772	2.1908
C5	2.3307	2.2165	1.4368	1.3608		3.2653	2.2541	2.1908	1.0772
H6	2.0974	1.0811	3.1232	2.2541	3.2653		4.1017	2.7381	4.2973
H7	2.0974	3.1232	1.0811	3.2653	2.2541	4.1017		4.2973	2.7381
H8	3.3605	2.2619	3.2733	1.0772	2.1908	2.7381	4.2973		2.6743
H9	3.3605	3.2733	2.2619	2.1908	1.0772	4.2973	2.7381	2.6743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.974	N1	C2	H6	119.528
N1	C3	C5	113.974	N1	C3	H7	119.528
C2	N1	C3	102.516	C2	C4	C5	104.768
C2	C4	H8	127.664	C3	C5	C4	104.768
C3	C5	H9	127.664	C4	C2	H6	126.498
C4	C5	H9	127.568	C5	C3	H7	126.498
C5	C4	H8	127.568

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	N	-0.288
2	C	-0.426
3	C	-0.426
4	C	-0.378
5	C	-0.378
6	H	0.543
7	H	0.543
8	H	0.406
9	H	0.406

<r²>	81.398
(<r²>)^1/2	9.022

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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