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	hartrees
Energy at 0K	-209.442780
Energy at 298.15K	-209.447223
HF Energy	-209.442780
Nuclear repulsion energy	150.488354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3152	4.97
2	A₁	3144	3100	3.09
3	A₁	1519	1497	1.27
4	A₁	1391	1372	21.08
5	A₁	1187	1171	1.19
6	A₁	1064	1049	40.34
7	A₁	1026	1011	0.84
8	A₁	869	857	12.24
9	A₂	880	867	0.00
10	A₂	785	774	0.00
11	A₂	466	460	0.00
12	B₁	813	801	0.56
13	B₁	687	678	56.51
14	B₁	528	520	19.97
15	B₂	3177	3133	9.55
16	B₂	3140	3096	24.65
17	B₂	1326	1308	42.56
18	B₂	1262	1245	0.04
19	B₂	1057	1042	8.03
20	B₂	913	900	0.04
21	B₂	662	652	1.90

Atom	y (Å)	z (Å)
N1	0.000	1.251
C2	1.068	0.425
C3	-1.068	0.425
C4	0.683	-0.985
C5	-0.683	-0.985
H6	2.079	0.820
H7	-2.079	0.820
H8	1.353	-1.835
H9	-1.353	-1.835

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3499	1.3499	2.3378	2.3378	2.1230	2.1230	3.3689	3.3689
C2	1.3499		2.1354	1.4616	2.2477	1.0857	3.1713	2.2773	3.3112
C3	1.3499	2.1354		2.2477	1.4616	3.1713	1.0857	3.3112	2.2773
C4	2.3378	1.4616	2.2477		1.3655	2.2822	3.2994	1.0819	2.2057
C5	2.3378	2.2477	1.4616	1.3655		3.2994	2.2822	2.2057	1.0819
H6	2.1230	1.0857	3.1713	2.2822	3.2994		4.1577	2.7522	4.3387
H7	2.1230	3.1713	1.0857	3.2994	2.2822	4.1577		4.3387	2.7522
H8	3.3689	2.2773	3.3112	1.0819	2.2057	2.7522	4.3387		2.7057
H9	3.3689	3.3112	2.2773	2.2057	1.0819	4.3387	2.7522	2.7057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.774	N1	C2	H6	119.722
N1	C3	C5	113.774	N1	C3	H7	119.722
C2	N1	C3	102.814	C2	C4	C5	104.819
C2	C4	H8	127.788	C3	C5	C4	104.819
C3	C5	H9	127.788	C4	C2	H6	126.505
C4	C5	H9	127.393	C5	C3	H7	126.505
C5	C4	H8	127.393

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

using model chemistry: B97D3/cc-pVTZ

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	-0.180
2	C	-0.012
3	C	-0.012
4	C	-0.119
5	C	-0.119
6	H	0.116
7	H	0.116
8	H	0.105
9	H	0.105

<r²>	82.337
(<r²>)^1/2	9.074

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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