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	hartrees
Energy at 0K	-209.475425
Energy at 298.15K	-209.479770
HF Energy	-209.475425
Nuclear repulsion energy	149.706086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3153	7.18
2	A₁	3115	3108	4.78
3	A₁	1506	1502	1.11
4	A₁	1378	1374	20.20
5	A₁	1164	1161	2.73
6	A₁	1057	1055	40.50
7	A₁	1012	1010	1.98
8	A₁	856	854	11.26
9	A₂	850	848	0.00
10	A₂	770	768	0.00
11	A₂	456	455	0.00
12	B₁	793	791	0.21
13	B₁	678	676	63.18
14	B₁	525	524	21.82
15	B₂	3141	3134	15.59
16	B₂	3111	3103	27.95
17	B₂	1315	1312	42.29
18	B₂	1259	1256	0.03
19	B₂	1038	1035	9.11
20	B₂	900	898	0.14
21	B₂	617	615	0.97

Atom	y (Å)	z (Å)
N1	0.000	1.260
C2	1.071	0.427
C3	-1.071	0.427
C4	0.686	-0.992
C5	-0.686	-0.992
H6	2.086	0.826
H7	-2.086	0.826
H8	1.361	-1.845
H9	-1.361	-1.845

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3571	1.3571	2.3542	2.3542	2.1310	2.1310	3.3900	3.3900
C2	1.3571		2.1418	1.4700	2.2578	1.0914	3.1826	2.2897	3.3276
C3	1.3571	2.1418		2.2578	1.4700	3.1826	1.0914	3.3276	2.2897
C4	2.3542	1.4700	2.2578		1.3712	2.2954	3.3152	1.0878	2.2171
C5	2.3542	2.2578	1.4700	1.3712		3.3152	2.2954	2.2171	1.0878
H6	2.1310	1.0914	3.1826	2.2954	3.3152		4.1729	2.7678	4.3612
H7	2.1310	3.1826	1.0914	3.3152	2.2954	4.1729		4.3612	2.7678
H8	3.3900	2.2897	3.3276	1.0878	2.2171	2.7678	4.3612		2.7221
H9	3.3900	3.3276	2.2897	2.2171	1.0878	4.3612	2.7678	2.7221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.697	N1	C2	H6	120.617
N1	C3	C5	112.697	N1	C3	H7	120.617
C2	N1	C3	104.212	C2	C4	C5	105.197
C2	C4	H8	126.416	C3	C5	C4	105.197
C3	C5	H9	126.416	C4	C2	H6	126.686
C4	C5	H9	128.387	C5	C3	H7	126.686
C5	C4	H8	128.387

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

using model chemistry: BLYP/6-311G*

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	-0.247
2	C	-0.046
3	C	-0.046
4	C	-0.212
5	C	-0.212
6	H	0.195
7	H	0.195
8	H	0.187
9	H	0.187

<r²>	83.167
(<r²>)^1/2	9.120

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

using model chemistry: BLYP/6-311G*

States and conformations

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