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	hartrees
Energy at 0K	-209.320909
Energy at 298.15K	-209.325322
HF Energy	-209.320909
Nuclear repulsion energy	150.420782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3141	2.05
2	A₁	3124	3089	0.95
3	A₁	1513	1496	1.52
4	A₁	1391	1375	22.95
5	A₁	1172	1159	2.14
6	A₁	1059	1047	40.18
7	A₁	1019	1008	0.01
8	A₁	848	839	10.24
9	A₂	883	873	0.00
10	A₂	784	775	0.00
11	A₂	457	451	0.00
12	B₁	816	807	0.29
13	B₁	685	678	64.34
14	B₁	516	510	19.84
15	B₂	3156	3121	5.20
16	B₂	3120	3085	16.71
17	B₂	1312	1298	42.71
18	B₂	1247	1233	0.00
19	B₂	1059	1047	5.85
20	B₂	909	898	0.09
21	B₂	655	647	2.30

Atom	y (Å)	z (Å)
N1	0.000	1.253
C2	1.066	0.424
C3	-1.066	0.424
C4	0.683	-0.985
C5	-0.683	-0.985
H6	2.082	0.821
H7	-2.082	0.821
H8	1.358	-1.837
H9	-1.358	-1.837

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3503	1.3503	2.3400	2.3400	2.1260	2.1260	3.3747	3.3747
C2	1.3503		2.1320	1.4604	2.2463	1.0904	3.1726	2.2794	3.3146
C3	1.3503	2.1320		2.2463	1.4604	3.1726	1.0904	3.3146	2.2794
C4	2.3400	1.4604	2.2463		1.3663	2.2843	3.3025	1.0864	2.2116
C5	2.3400	2.2463	1.4604	1.3663		3.3025	2.2843	2.2116	1.0864
H6	2.1260	1.0904	3.1726	2.2843	3.3025		4.1634	2.7542	4.3467
H7	2.1260	3.1726	1.0904	3.3025	2.2843	4.1634		4.3467	2.7542
H8	3.3747	2.2794	3.3146	1.0864	2.2116	2.7542	4.3467		2.7160
H9	3.3747	3.3146	2.2794	2.2116	1.0864	4.3467	2.7542	2.7160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.663	N1	C2	H6	120.799
N1	C3	C5	112.663	N1	C3	H7	120.799
C2	N1	C3	104.276	C2	C4	C5	105.198
C2	C4	H8	126.397	C3	C5	C4	105.198
C3	C5	H9	126.397	C4	C2	H6	126.538
C4	C5	H9	128.405	C5	C3	H7	126.538
C5	C4	H8	128.405

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

using model chemistry: PBEPBEultrafine/aug-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	-0.273
2	C	-0.453
3	C	-0.453
4	C	-0.370
5	C	-0.370
6	H	0.574
7	H	0.574
8	H	0.385
9	H	0.385

<r²>	82.689
(<r²>)^1/2	9.093

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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