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	hartrees
Energy at 0K	-209.246154
Energy at 298.15K	-209.250524
HF Energy	-209.246154
Nuclear repulsion energy	149.915734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3157	3.16
2	A₁	3147	3102	3.84
3	A₁	1536	1514	0.35
4	A₁	1415	1395	22.09
5	A₁	1179	1163	2.45
6	A₁	1073	1058	36.49
7	A₁	1032	1017	0.21
8	A₁	850	837	10.91
9	A₂	858	846	0.00
10	A₂	776	765	0.00
11	A₂	455	448	0.00
12	B₁	801	790	0.64
13	B₁	685	676	49.04
14	B₁	521	514	20.79
15	B₂	3183	3137	7.41
16	B₂	3144	3099	24.84
17	B₂	1328	1309	42.88
18	B₂	1264	1246	0.24
19	B₂	1067	1052	8.96
20	B₂	919	905	0.04
21	B₂	660	651	1.54

Atom	y (Å)	z (Å)
N1	0.000	1.261
C2	1.066	0.424
C3	-1.066	0.424
C4	0.686	-0.990
C5	-0.686	-0.990
H6	2.086	0.822
H7	-2.086	0.822
H8	1.365	-1.843
H9	-1.365	-1.843

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3551	1.3551	2.3534	2.3534	2.1317	2.1317	3.3912	3.3912
C2	1.3551		2.1318	1.4645	2.2515	1.0950	3.1769	2.2871	3.3244
C3	1.3551	2.1318		2.2515	1.4645	3.1769	1.0950	3.3244	2.2871
C4	2.3534	1.4645	2.2515		1.3718	2.2901	3.3117	1.0905	2.2214
C5	2.3534	2.2515	1.4645	1.3718		3.3117	2.2901	2.2214	1.0905
H6	2.1317	1.0950	3.1769	2.2901	3.3117		4.1721	2.7610	4.3606
H7	2.1317	3.1769	1.0950	3.3117	2.2901	4.1721		4.3606	2.7610
H8	3.3912	2.2871	3.3244	1.0905	2.2214	2.7610	4.3606		2.7304
H9	3.3912	3.3244	2.2871	2.2214	1.0905	4.3606	2.7610	2.7304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.096	N1	C2	H6	120.563
N1	C3	C5	113.096	N1	C3	H7	120.563
C2	N1	C3	103.731	C2	C4	C5	105.038
C2	C4	H8	126.430	C3	C5	C4	105.038
C3	C5	H9	126.430	C4	C2	H6	126.340
C4	C5	H9	128.532	C5	C3	H7	126.340
C5	C4	H8	128.532

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

using model chemistry: PBEPBE/6-31G*

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	-0.384
2	C	0.037
3	C	0.037
4	C	-0.157
5	C	-0.157
6	H	0.160
7	H	0.160
8	H	0.152
9	H	0.152

<r²>	82.559
(<r²>)^1/2	9.086

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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