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	hartrees
Energy at 0K	-209.317555
Energy at 298.15K	-209.321965
HF Energy	-209.317555
Nuclear repulsion energy	150.427012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3157	2.58
2	A₁	3124	3102	1.85
3	A₁	1517	1507	0.77
4	A₁	1394	1384	21.72
5	A₁	1174	1165	1.79
6	A₁	1061	1054	39.93
7	A₁	1021	1014	0.04
8	A₁	850	845	11.96
9	A₂	876	870	0.00
10	A₂	782	776	0.00
11	A₂	455	452	0.00
12	B₁	812	807	0.37
13	B₁	684	679	57.91
14	B₁	517	514	20.25
15	B₂	3159	3137	5.95
16	B₂	3120	3098	19.96
17	B₂	1315	1306	44.06
18	B₂	1249	1241	0.00
19	B₂	1058	1051	6.87
20	B₂	908	902	0.16
21	B₂	655	650	1.80

Atom	y (Å)	z (Å)
N1	0.000	1.254
C2	1.065	0.424
C3	-1.065	0.424
C4	0.683	-0.986
C5	-0.683	-0.986
H6	2.081	0.820
H7	-2.081	0.820
H8	1.358	-1.837
H9	-1.358	-1.837

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3501	1.3501	2.3415	2.3415	2.1260	2.1260	3.3760	3.3760
C2	1.3501		2.1299	1.4606	2.2456	1.0906	3.1710	2.2799	3.3140
C3	1.3501	2.1299		2.2456	1.4606	3.1710	1.0906	3.3140	2.2799
C4	2.3415	1.4606	2.2456		1.3660	2.2837	3.3017	1.0864	2.2114
C5	2.3415	2.2456	1.4606	1.3660		3.3017	2.2837	2.2114	1.0864
H6	2.1260	1.0906	3.1710	2.2837	3.3017		4.1625	2.7535	4.3459
H7	2.1260	3.1710	1.0906	3.3017	2.2837	4.1625		4.3459	2.7535
H8	3.3760	2.2799	3.3140	1.0864	2.2114	2.7535	4.3459		2.7160
H9	3.3760	3.3140	2.2799	2.2114	1.0864	4.3459	2.7535	2.7160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.766	N1	C2	H6	120.794
N1	C3	C5	112.766	N1	C3	H7	120.794
C2	N1	C3	104.147	C2	C4	C5	105.160
C2	C4	H8	126.426	C3	C5	C4	105.160
C3	C5	H9	126.426	C4	C2	H6	126.439
C4	C5	H9	128.414	C5	C3	H7	126.439
C5	C4	H8	128.414

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.175
2	C	-0.001
3	C	-0.001
4	C	-0.131
5	C	-0.131
6	H	0.112
7	H	0.112
8	H	0.108
9	H	0.108

<r²>	82.466
(<r²>)^1/2	9.081

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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