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	hartrees
Energy at 0K	-209.462357
Energy at 298.15K	-209.466933
HF Energy	-209.462357
Nuclear repulsion energy	151.338678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3279	0.66
2	A₁	3230	3230	0.73
3	A₁	1599	1599	1.51
4	A₁	1482	1482	26.81
5	A₁	1227	1227	3.72
6	A₁	1109	1109	41.17
7	A₁	1059	1059	0.15
8	A₁	888	888	10.03
9	A₂	925	925	0.00
10	A₂	837	837	0.00
11	A₂	499	499	0.00
12	B₁	848	848	1.65
13	B₁	720	720	73.76
14	B₁	545	545	25.89
15	B₂	3259	3259	3.39
16	B₂	3225	3225	17.65
17	B₂	1379	1379	54.59
18	B₂	1306	1306	0.20
19	B₂	1082	1082	18.32
20	B₂	960	960	0.52
21	B₂	697	697	0.08

Atom	y (Å)	z (Å)
N1	0.000	1.243
C2	1.058	0.425
C3	-1.058	0.425
C4	0.678	-0.982
C5	-0.678	-0.982
H6	2.066	0.821
H7	-2.066	0.821
H8	1.351	-1.827
H9	-1.351	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3380	1.3380	2.3266	2.3266	2.1092	2.1092	3.3541	3.3541
C2	1.3380		2.1166	1.4574	2.2349	1.0830	3.1496	2.2704	3.2974
C3	1.3380	2.1166		2.2349	1.4574	3.1496	1.0830	3.2974	2.2704
C4	2.3266	1.4574	2.2349		1.3563	2.2754	3.2837	1.0796	2.1978
C5	2.3266	2.2349	1.4574	1.3563		3.2837	2.2754	2.1978	1.0796
H6	2.1092	1.0830	3.1496	2.2754	3.2837		4.1327	2.7423	4.3227
H7	2.1092	3.1496	1.0830	3.2837	2.2754	4.1327		4.3227	2.7423
H8	3.3541	2.2704	3.2974	1.0796	2.1978	2.7423	4.3227		2.7018
H9	3.3541	3.2974	2.2704	2.1978	1.0796	4.3227	2.7423	2.7018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.603	N1	C2	H6	120.837
N1	C3	C5	112.603	N1	C3	H7	120.837
C2	N1	C3	104.556	C2	C4	C5	105.119
C2	C4	H8	126.338	C3	C5	C4	105.119
C3	C5	H9	126.338	C4	C2	H6	126.560
C4	C5	H9	128.543	C5	C3	H7	126.560
C5	C4	H8	128.543

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

using model chemistry: M06-2X/6-311G*

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	-0.330
2	C	-0.032
3	C	-0.032
4	C	-0.275
5	C	-0.275
6	H	0.238
7	H	0.238
8	H	0.233
9	H	0.233

<r²>	81.689
(<r²>)^1/2	9.038

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

using model chemistry: M06-2X/6-311G*

States and conformations

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