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	hartrees
Energy at 0K	-209.359443
Energy at 298.15K	-209.354466
HF Energy	-209.510717
Nuclear repulsion energy	150.700540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3141	2.91
2	A₁	3224	3096	4.02
3	A₁	1581	1518	0.68
4	A₁	1455	1398	23.92
5	A₁	1211	1162	2.69
6	A₁	1103	1059	36.70
7	A₁	1055	1013	0.39
8	A₁	881	846	11.77
9	A₂	902	867	0.00
10	A₂	821	788	0.00
11	A₂	494	474	0.00
12	B₁	833	800	1.22
13	B₁	715	687	48.20
14	B₁	546	524	20.46
15	B₂	3252	3123	8.64
16	B₂	3221	3093	23.52
17	B₂	1372	1318	45.35
18	B₂	1310	1258	0.00
19	B₂	1084	1041	8.56
20	B₂	944	907	0.03
21	B₂	666	640	3.85

Atom	y (Å)	z (Å)
N1	0.000	1.251
C2	1.063	0.424
C3	-1.063	0.424
C4	0.682	-0.985
C5	-0.682	-0.985
H6	2.075	0.819
H7	-2.075	0.819
H8	1.357	-1.832
H9	-1.357	-1.832

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3468	1.3468	2.3382	2.3382	2.1193	2.1193	3.3680	3.3680
C2	1.3468		2.1260	1.4604	2.2429	1.0860	3.1625	2.2748	3.3079
C3	1.3468	2.1260		2.2429	1.4604	3.1625	1.0860	3.3079	2.2748
C4	2.3382	1.4604	2.2429		1.3630	2.2796	3.2943	1.0824	2.2067
C5	2.3382	2.2429	1.4604	1.3630		3.2943	2.2796	2.2067	1.0824
H6	2.1193	1.0860	3.1625	2.2796	3.2943		4.1495	2.7460	4.3357
H7	2.1193	3.1625	1.0860	3.2943	2.2796	4.1495		4.3357	2.7460
H8	3.3680	2.2748	3.3079	1.0824	2.2067	2.7460	4.3357		2.7130
H9	3.3680	3.3079	2.2748	2.2067	1.0824	4.3357	2.7460	2.7130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	114.246	N1	C2	H6	119.429
N1	C3	C5	114.246	N1	C3	H7	119.429
C2	N1	C3	102.210	C2	C4	C5	104.649
C2	C4	H8	127.802	C3	C5	C4	104.649
C3	C5	H9	127.802	C4	C2	H6	126.325
C4	C5	H9	127.549	C5	C3	H7	126.325
C5	C4	H8	127.549

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

using model chemistry: G3B3

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	-0.409
2	C	0.057
3	C	0.057
4	C	-0.151
5	C	-0.151
6	H	0.153
7	H	0.153
8	H	0.145
9	H	0.145

<r²>	81.919
(<r²>)^1/2	9.051

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

using model chemistry: G3B3

States and conformations

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