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	hartrees
Energy at 0K	-209.295789
Energy at 298.15K	-209.300359
HF Energy	-209.295789
Nuclear repulsion energy	151.362037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3143	1.51
2	A₁	3225	3089	1.78
3	A₁	1585	1518	0.27
4	A₁	1464	1402	24.43
5	A₁	1219	1167	1.84
6	A₁	1104	1058	37.02
7	A₁	1059	1014	0.07
8	A₁	879	842	13.07
9	A₂	915	877	0.00
10	A₂	836	801	0.00
11	A₂	498	477	0.00
12	B₁	848	812	1.15
13	B₁	726	695	48.19
14	B₁	546	522	19.24
15	B₂	3260	3122	4.43
16	B₂	3221	3085	19.78
17	B₂	1364	1306	50.35
18	B₂	1293	1238	0.01
19	B₂	1097	1051	4.89
20	B₂	949	908	0.01
21	B₂	692	663	6.09

Atom	y (Å)	z (Å)
N1	0.000	1.245
C2	1.057	0.423
C3	-1.057	0.423
C4	0.678	-0.981
C5	-0.678	-0.981
H6	2.069	0.816
H7	-2.069	0.816
H8	1.353	-1.825
H9	-1.353	-1.825

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3393	1.3393	2.3270	2.3270	2.1130	2.1130	3.3552	3.3552
C2	1.3393		2.1148	1.4543	2.2325	1.0852	3.1510	2.2678	3.2961
C3	1.3393	2.1148		2.2325	1.4543	3.1510	1.0852	3.2961	2.2678
C4	2.3270	1.4543	2.2325		1.3567	2.2721	3.2828	1.0806	2.1996
C5	2.3270	2.2325	1.4543	1.3567		3.2828	2.2721	2.1996	1.0806
H6	2.1130	1.0852	3.1510	2.2721	3.2828		4.1380	2.7368	4.3225
H7	2.1130	3.1510	1.0852	3.2828	2.2721	4.1380		4.3225	2.7368
H8	3.3552	2.2678	3.2961	1.0806	2.1996	2.7368	4.3225		2.7052
H9	3.3552	3.2961	2.2678	2.1996	1.0806	4.3225	2.7368	2.7052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.749	N1	C2	H6	120.921
N1	C3	C5	112.749	N1	C3	H7	120.921
C2	N1	C3	104.285	C2	C4	C5	105.108
C2	C4	H8	126.288	C3	C5	C4	105.108
C3	C5	H9	126.288	C4	C2	H6	126.329
C4	C5	H9	128.604	C5	C3	H7	126.329
C5	C4	H8	128.604

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.254
2	C	-0.006
3	C	-0.006
4	C	-0.157
5	C	-0.157
6	H	0.148
7	H	0.148
8	H	0.142
9	H	0.142

<r²>	81.210
(<r²>)^1/2	9.012

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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