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	hartrees
Energy at 0K	-34.845536
Energy at 298.15K	-34.850018
HF Energy	-34.845536
Nuclear repulsion energy	75.974896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3133	5.57
2	A₁	3186	3089	3.81
3	A₁	1540	1493	2.71
4	A₁	1422	1379	23.59
5	A₁	1186	1150	3.93
6	A₁	1078	1045	41.73
7	A₁	1026	995	1.18
8	A₁	865	839	10.93
9	A₂	900	872	0.00
10	A₂	820	794	0.00
11	A₂	488	473	0.00
12	B₁	823	798	0.87
13	B₁	713	692	76.00
14	B₁	538	522	19.37
15	B₂	3213	3114	13.41
16	B₂	3183	3085	29.56
17	B₂	1343	1302	49.43
18	B₂	1284	1245	0.03
19	B₂	1061	1028	6.19
20	B₂	920	892	0.02
21	B₂	662	642	6.80

Atom	y (Å)	z (Å)
N1	0.000	1.259
C2	1.072	0.429
C3	-1.072	0.429
C4	0.686	-0.994
C5	-0.686	-0.994
H6	2.086	0.826
H7	-2.086	0.826
H8	1.361	-1.843
H9	-1.361	-1.843

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3555	1.3555	2.3544	2.3544	2.1300	2.1300	3.3872	3.3872
C2	1.3555		2.1432	1.4737	2.2607	1.0891	3.1821	2.2899	3.3285
C3	1.3555	2.1432		2.2607	1.4737	3.1821	1.0891	3.3285	2.2899
C4	2.3544	1.4737	2.2607		1.3713	2.2960	3.3154	1.0852	2.2161
C5	2.3544	2.2607	1.4737	1.3713		3.3154	2.2960	2.2161	1.0852
H6	2.1300	1.0891	3.1821	2.2960	3.3154		4.1712	2.7656	4.3595
H7	2.1300	3.1821	1.0891	3.3154	2.2960	4.1712		4.3595	2.7656
H8	3.3872	2.2899	3.3285	1.0852	2.2161	2.7656	4.3595		2.7227
H9	3.3872	3.3285	2.2899	2.2161	1.0852	4.3595	2.7656	2.7227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.579	N1	C2	H6	120.831
N1	C3	C5	112.579	N1	C3	H7	120.831
C2	N1	C3	104.478	C2	C4	C5	105.182
C2	C4	H8	126.309	C3	C5	C4	105.182
C3	C5	H9	126.309	C4	C2	H6	126.590
C4	C5	H9	128.509	C5	C3	H7	126.590
C5	C4	H8	128.509

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

using model chemistry: B3LYP/CEP-121G*

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	0.005
2	C	-0.269
3	C	-0.269
4	C	-0.142
5	C	-0.142
6	H	0.188
7	H	0.188
8	H	0.221
9	H	0.221

<r²>	68.741
(<r²>)^1/2	8.291

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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