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	hartrees
Energy at 0K	-209.345835
Energy at 298.15K	-209.350379
HF Energy	-209.345835
Nuclear repulsion energy	151.513751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3144	0.67
2	A₁	3227	3098	0.73
3	A₁	1582	1518	1.06
4	A₁	1458	1400	24.42
5	A₁	1218	1170	3.63
6	A₁	1102	1058	44.19
7	A₁	1056	1014	0.02
8	A₁	888	853	9.61
9	A₂	893	858	0.00
10	A₂	812	780	0.00
11	A₂	481	462	0.00
12	B₁	834	800	0.40
13	B₁	717	688	72.17
14	B₁	543	522	21.51
15	B₂	3255	3125	3.61
16	B₂	3223	3094	15.23
17	B₂	1367	1312	55.08
18	B₂	1301	1249	0.04
19	B₂	1094	1050	5.79
20	B₂	947	910	0.02
21	B₂	684	657	5.96

Atom	y (Å)	z (Å)
N1	0.000	1.241
C2	1.058	0.423
C3	-1.058	0.423
C4	0.678	-0.979
C5	-0.678	-0.979
H6	2.067	0.818
H7	-2.067	0.818
H8	1.349	-1.825
H9	-1.349	-1.825

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3375	1.3375	2.3215	2.3215	2.1101	2.1101	3.3495	3.3495
C2	1.3375		2.1168	1.4535	2.2318	1.0833	3.1505	2.2668	3.2941
C3	1.3375	2.1168		2.2318	1.4535	3.1505	1.0833	3.2941	2.2668
C4	2.3215	1.4535	2.2318		1.3551	2.2720	3.2809	1.0798	2.1961
C5	2.3215	2.2318	1.4535	1.3551		3.2809	2.2720	2.1961	1.0798
H6	2.1101	1.0833	3.1505	2.2720	3.2809		4.1345	2.7385	4.3194
H7	2.1101	3.1505	1.0833	3.2809	2.2720	4.1345		4.3194	2.7385
H8	3.3495	2.2668	3.2941	1.0798	2.1961	2.7385	4.3194		2.6988
H9	3.3495	3.2941	2.2668	2.1961	1.0798	4.3194	2.7385	2.6988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.497	N1	C2	H6	120.943
N1	C3	C5	112.497	N1	C3	H7	120.943
C2	N1	C3	104.623	C2	C4	C5	105.191
C2	C4	H8	126.330	C3	C5	C4	105.191
C3	C5	H9	126.330	C4	C2	H6	126.560
C4	C5	H9	128.479	C5	C3	H7	126.560
C5	C4	H8	128.479

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

using model chemistry: HSEh1PBE/TZVP

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	-0.103
2	C	-0.104
3	C	-0.104
4	C	-0.119
5	C	-0.119
6	H	0.129
7	H	0.129
8	H	0.145
9	H	0.145

<r²>	81.583
(<r²>)^1/2	9.032

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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