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	hartrees
Energy at 0K	-209.262517
Energy at 298.15K	-209.266898
HF Energy	-209.262517
Nuclear repulsion energy	149.820613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3163	2.13
2	A₁	3148	3113	1.26
3	A₁	1521	1504	1.76
4	A₁	1404	1388	24.92
5	A₁	1173	1160	3.57
6	A₁	1065	1053	41.67
7	A₁	1025	1013	0.19
8	A₁	848	838	8.13
9	A₂	862	852	0.00
10	A₂	777	768	0.00
11	A₂	452	446	0.00
12	B₁	807	798	0.11
13	B₁	680	673	73.89
14	B₁	516	510	21.17
15	B₂	3180	3144	5.65
16	B₂	3145	3109	17.41
17	B₂	1318	1303	45.78
18	B₂	1254	1239	0.11
19	B₂	1067	1055	6.59
20	B₂	914	903	0.11
21	B₂	663	655	2.36

Atom	y (Å)	z (Å)
N1	0.000	1.259
C2	1.069	0.425
C3	-1.069	0.425
C4	0.687	-0.990
C5	-0.687	-0.990
H6	2.087	0.824
H7	-2.087	0.824
H8	1.365	-1.843
H9	-1.365	-1.843

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3559	1.3559	2.3516	2.3516	2.1324	2.1324	3.3893	3.3893
C2	1.3559		2.1379	1.4656	2.2549	1.0939	3.1815	2.2873	3.3271
C3	1.3559	2.1379		2.2549	1.4656	3.1815	1.0939	3.3271	2.2873
C4	2.3516	1.4656	2.2549		1.3736	2.2917	3.3146	1.0900	2.2225
C5	2.3516	2.2549	1.4656	1.3736		3.3146	2.2917	2.2225	1.0900
H6	2.1324	1.0939	3.1815	2.2917	3.3146		4.1750	2.7629	4.3629
H7	2.1324	3.1815	1.0939	3.3146	2.2917	4.1750		4.3629	2.7629
H8	3.3893	2.2873	3.3271	1.0900	2.2225	2.7629	4.3629		2.7309
H9	3.3893	3.3271	2.2873	2.2225	1.0900	4.3629	2.7629	2.7309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.853	N1	C2	H6	120.646
N1	C3	C5	112.853	N1	C3	H7	120.646
C2	N1	C3	104.067	C2	C4	C5	105.113
C2	C4	H8	126.384	C3	C5	C4	105.113
C3	C5	H9	126.384	C4	C2	H6	126.501
C4	C5	H9	128.503	C5	C3	H7	126.501
C5	C4	H8	128.503

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

using model chemistry: PBEPBE/6-31+G**

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	-0.160
2	C	-0.182
3	C	-0.182
4	C	-0.046
5	C	-0.046
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.154

<r²>	83.269
(<r²>)^1/2	9.125

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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