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	hartrees
Energy at 0K	-205.662294
Energy at 298.15K	-205.666890
HF Energy	-205.662294
Nuclear repulsion energy	149.940676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3145	0.59
2	A₁	3477	3114	64.58
3	A₁	1523	1364	3.50
4	A₁	1427	1277	0.20
5	A₁	1216	1089	1.30
6	A₁	1116	1000	0.26
7	A₁	1039	931	12.55
8	A₁	869	779	3.09
9	A₂	962	862	0.00
10	A₂	842	754	0.00
11	A₂	641	574	0.00
12	B₁	1149	1029	35.04
13	B₁	791	709	12.23
14	B₁	659	590	51.35
15	B₂	3501	3135	108.03
16	B₂	3458	3097	1.95
17	B₂	1547	1386	22.37
18	B₂	1463	1310	4.58
19	B₂	1256	1125	1.00
20	B₂	1090	976	14.93
21	B₂	827	741	11.72

Atom	y (Å)	z (Å)
N1	0.000	1.158
C2	1.165	0.404
C3	-1.165	0.404
C4	0.712	-0.922
C5	-0.712	-0.922
H6	2.166	0.846
H7	-2.166	0.846
H8	1.374	-1.794
H9	-1.374	-1.794

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3869	1.3869	2.1975	2.1975	2.1881	2.1881	3.2558	3.2558
C2	1.3869		2.3290	1.4010	2.2973	1.0945	3.3595	2.2084	3.3581
C3	1.3869	2.3290		2.2973	1.4010	3.3595	1.0945	3.3581	2.2084
C4	2.1975	1.4010	2.2973		1.4232	2.2890	3.3770	1.0955	2.2607
C5	2.1975	2.2973	1.4010	1.4232		3.3770	2.2890	2.2607	1.0955
H6	2.1881	1.0945	3.3595	2.2890	3.3770		4.3316	2.7566	4.4160
H7	2.1881	3.3595	1.0945	3.3770	2.2890	4.3316		4.4160	2.7566
H8	3.2558	2.2084	3.3581	1.0955	2.2607	2.7566	4.4160		2.7477
H9	3.2558	3.3581	2.2084	2.2607	1.0955	4.4160	2.7566	2.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	104.037	N1	C2	H6	123.288
N1	C3	C5	104.037	N1	C3	H7	123.288
C2	N1	C3	114.204	C2	C4	C5	108.861
C2	C4	H8	123.945	C3	C5	C4	108.861
C3	C5	H9	123.945	C4	C2	H6	132.675
C4	C5	H9	127.194	C5	C3	H7	132.675
C5	C4	H8	127.194

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

using model chemistry: LSDA/STO-3G

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	-0.069
2	C	-0.064
3	C	-0.064
4	C	-0.129
5	C	-0.129
6	H	0.122
7	H	0.122
8	H	0.105
9	H	0.105

<r²>	80.860
(<r²>)^1/2	8.992

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

using model chemistry: LSDA/STO-3G

States and conformations

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