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	hartrees
Energy at 0K	-209.527478
Energy at 298.15K	-209.532000
HF Energy	-209.527478
Nuclear repulsion energy	150.600543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3149	1.70
2	A₁	3222	3107	1.21
3	A₁	1566	1510	2.63
4	A₁	1445	1393	25.96
5	A₁	1204	1161	4.11
6	A₁	1095	1056	42.53
7	A₁	1049	1011	0.54
8	A₁	879	848	8.87
9	A₂	906	874	0.00
10	A₂	823	793	0.00
11	A₂	489	472	0.00
12	B₁	839	809	0.40
13	B₁	710	685	75.71
14	B₁	541	521	20.76
15	B₂	3247	3130	6.20
16	B₂	3218	3103	16.10
17	B₂	1363	1314	48.59
18	B₂	1301	1254	0.04
19	B₂	1086	1047	6.18
20	B₂	940	906	0.00
21	B₂	672	648	5.37

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.066	0.425
C3	-1.066	0.425
C4	0.683	-0.985
C5	-0.683	-0.985
H6	2.076	0.821
H7	-2.076	0.821
H8	1.357	-1.831
H9	-1.357	-1.831

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3477	1.3477	2.3366	2.3366	2.1202	2.1202	3.3664	3.3664
C2	1.3477		2.1320	1.4613	2.2463	1.0851	3.1672	2.2750	3.3106
C3	1.3477	2.1320		2.2463	1.4613	3.1672	1.0851	3.3106	2.2750
C4	2.3366	1.4613	2.2463		1.3651	2.2811	3.2974	1.0819	2.2078
C5	2.3366	2.2463	1.4613	1.3651		3.2974	2.2811	2.2078	1.0819
H6	2.1202	1.0851	3.1672	2.2811	3.2974		4.1528	2.7480	4.3381
H7	2.1202	3.1672	1.0851	3.2974	2.2811	4.1528		4.3381	2.7480
H8	3.3664	2.2750	3.3106	1.0819	2.2078	2.7480	4.3381		2.7132
H9	3.3664	3.3106	2.2750	2.2078	1.0819	4.3381	2.7480	2.7132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.509	N1	C2	H6	120.893
N1	C3	C5	112.509	N1	C3	H7	120.893
C2	N1	C3	104.558	C2	C4	C5	105.213
C2	C4	H8	126.250	C3	C5	C4	105.213
C3	C5	H9	126.250	C4	C2	H6	126.598
C4	C5	H9	128.538	C5	C3	H7	126.598
C5	C4	H8	128.538

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

using model chemistry: B3LYP/6-31+G**

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	-0.231
2	C	-0.108
3	C	-0.108
4	C	-0.054
5	C	-0.054
6	H	0.139
7	H	0.139
8	H	0.139
9	H	0.139

<r²>	82.620
(<r²>)^1/2	9.090

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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