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	hartrees
Energy at 0K	-209.467912
Energy at 298.15K	-209.472379
HF Energy	-209.467912
Nuclear repulsion energy	148.855946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3173	2.23
2	A₁	3261	3135	2.16
3	A₁	1544	1485	0.06
4	A₁	1402	1347	9.06
5	A₁	1184	1138	1.45
6	A₁	1076	1034	50.08
7	A₁	1053	1013	3.94
8	A₁	878	844	8.63
9	A₂	942	905	0.00
10	A₂	809	777	0.00
11	A₂	487	468	0.00
12	B₁	839	807	4.31
13	B₁	735	707	116.25
14	B₁	543	522	24.58
15	B₂	3274	3147	10.66
16	B₂	3255	3129	11.97
17	B₂	1347	1295	54.75
18	B₂	1291	1241	1.44
19	B₂	1043	1002	7.74
20	B₂	931	895	0.23
21	B₂	601	577	4.33

Atom	y (Å)	z (Å)
N1	0.000	1.262
C2	1.087	0.428
C3	-1.087	0.428
C4	0.689	-0.996
C5	-0.689	-0.996
H6	2.095	0.827
H7	-2.095	0.827
H8	1.361	-1.843
H9	-1.361	-1.843

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3704	1.3704	2.3608	2.3608	2.1401	2.1401	3.3905	3.3905
C2	1.3704		2.1747	1.4785	2.2768	1.0842	3.2077	2.2876	3.3398
C3	1.3704	2.1747		2.2768	1.4785	3.2077	1.0842	3.3398	2.2876
C4	2.3608	1.4785	2.2768		1.3785	2.3022	3.3282	1.0815	2.2187
C5	2.3608	2.2768	1.4785	1.3785		3.3282	2.3022	2.2187	1.0815
H6	2.1401	1.0842	3.2077	2.3022	3.3282		4.1908	2.7692	4.3679
H7	2.1401	3.2077	1.0842	3.3282	2.3022	4.1908		4.3679	2.7692
H8	3.3905	2.2876	3.3398	1.0815	2.2187	2.7692	4.3679		2.7227
H9	3.3905	3.3398	2.2876	2.2187	1.0815	4.3679	2.7692	2.7227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.870	N1	C2	H6	120.915
N1	C3	C5	111.870	N1	C3	H7	120.915
C2	N1	C3	105.020	C2	C4	C5	105.620
C2	C4	H8	125.958	C3	C5	C4	105.620
C3	C5	H9	125.958	C4	C2	H6	127.215
C4	C5	H9	128.422	C5	C3	H7	127.215
C5	C4	H8	128.422

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

using model chemistry: B3LYP/SDD

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	-0.097
2	C	-0.212
3	C	-0.212
4	C	-0.245
5	C	-0.245
6	H	0.253
7	H	0.253
8	H	0.252
9	H	0.252

<r²>	83.847
(<r²>)^1/2	9.157

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

using model chemistry: B3LYP/SDD

States and conformations

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