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	hartrees
Energy at 0K	-209.468043
Energy at 298.15K	-209.472641
HF Energy	-209.468043
Nuclear repulsion energy	151.342474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3274	0.07
2	A₁	3219	3219	0.32
3	A₁	1594	1594	1.31
4	A₁	1477	1477	26.21
5	A₁	1224	1224	3.54
6	A₁	1106	1106	41.17
7	A₁	1056	1056	0.19
8	A₁	887	887	10.05
9	A₂	936	936	0.00
10	A₂	845	845	0.00
11	A₂	501	501	0.00
12	B₁	859	859	1.39
13	B₁	727	727	72.21
14	B₁	546	546	24.94
15	B₂	3254	3254	1.20
16	B₂	3214	3214	13.43
17	B₂	1372	1372	55.21
18	B₂	1297	1297	0.16
19	B₂	1080	1080	16.99
20	B₂	957	957	0.57
21	B₂	692	692	0.14

Atom	y (Å)	z (Å)
N1	0.000	1.243
C2	1.059	0.425
C3	-1.059	0.425
C4	0.678	-0.982
C5	-0.678	-0.982
H6	2.067	0.819
H7	-2.067	0.819
H8	1.351	-1.826
H9	-1.351	-1.826

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3380	1.3380	2.3264	2.3264	2.1099	2.1099	3.3529	3.3529
C2	1.3380		2.1173	1.4576	2.2352	1.0825	3.1503	2.2693	3.2970
C3	1.3380	2.1173		2.2352	1.4576	3.1503	1.0825	3.2970	2.2693
C4	2.3264	1.4576	2.2352		1.3562	2.2745	3.2832	1.0789	2.1973
C5	2.3264	2.2352	1.4576	1.3562		3.2832	2.2745	2.1973	1.0789
H6	2.1099	1.0825	3.1503	2.2745	3.2832		4.1337	2.7398	4.3214
H7	2.1099	3.1503	1.0825	3.2832	2.2745	4.1337		4.3214	2.7398
H8	3.3529	2.2693	3.2970	1.0789	2.1973	2.7398	4.3214		2.7017
H9	3.3529	3.2970	2.2693	2.1973	1.0789	4.3214	2.7398	2.7017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.569	N1	C2	H6	120.942
N1	C3	C5	112.569	N1	C3	H7	120.942
C2	N1	C3	104.593	C2	C4	C5	105.135
C2	C4	H8	126.286	C3	C5	C4	105.135
C3	C5	H9	126.286	C4	C2	H6	126.489
C4	C5	H9	128.579	C5	C3	H7	126.489
C5	C4	H8	128.579

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	-0.336
2	C	0.066
3	C	0.066
4	C	-0.182
5	C	-0.182
6	H	0.147
7	H	0.147
8	H	0.137
9	H	0.137

<r²>	81.675
(<r²>)^1/2	9.037

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)