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	hartrees
Energy at 0K	-209.324837
Energy at 298.15K	-209.329237
HF Energy	-209.324837
Nuclear repulsion energy	150.428120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3144	2.12
2	A₁	3131	3093	1.44
3	A₁	1517	1498	1.02
4	A₁	1394	1377	22.32
5	A₁	1174	1160	2.01
6	A₁	1061	1048	40.29
7	A₁	1021	1009	0.00
8	A₁	851	840	11.40
9	A₂	877	867	0.00
10	A₂	783	774	0.00
11	A₂	456	450	0.00
12	B₁	814	805	0.32
13	B₁	686	677	61.27
14	B₁	517	511	20.56
15	B₂	3163	3125	5.57
16	B₂	3127	3089	18.04
17	B₂	1315	1300	44.09
18	B₂	1250	1235	0.00
19	B₂	1062	1049	6.52
20	B₂	909	898	0.17
21	B₂	658	650	1.95

Atom	y (Å)	z (Å)
N1	0.000	1.263
C2	1.056	0.416
C3	-1.056	0.416
C4	0.688	-0.982
C5	-0.688	-0.982
H6	2.069	0.819
H7	-2.069	0.819
H8	1.349	-1.844
H9	-1.349	-1.844

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3535	1.3535	2.3479	2.3479	2.1159	2.1159	3.3876	3.3876
C2	1.3535		2.1112	1.4449	2.2349	1.0905	3.1503	2.2792	3.3001
C3	1.3535	2.1112		2.2349	1.4449	3.1503	1.0905	3.3001	2.2792
C4	2.3479	1.4449	2.2349		1.3769	2.2690	3.2933	1.0865	2.2125
C5	2.3479	2.2349	1.4449	1.3769		3.2933	2.2690	2.2125	1.0865
H6	2.1159	1.0905	3.1503	2.2690	3.2933		4.1376	2.7592	4.3331
H7	2.1159	3.1503	1.0905	3.2933	2.2690	4.1376		4.3331	2.7592
H8	3.3876	2.2792	3.3001	1.0865	2.2125	2.7592	4.3331		2.6978
H9	3.3876	3.3001	2.2792	2.2125	1.0865	4.3331	2.7592	2.6978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	114.028	N1	C2	H6	119.544
N1	C3	C5	114.028	N1	C3	H7	119.544
C2	N1	C3	102.504	C2	C4	C5	104.720
C2	C4	H8	127.846	C3	C5	C4	104.720
C3	C5	H9	127.846	C4	C2	H6	126.428
C4	C5	H9	127.434	C5	C3	H7	126.428
C5	C4	H8	127.434

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.216
2	C	-0.007
3	C	-0.007
4	C	-0.134
5	C	-0.134
6	H	0.121
7	H	0.121
8	H	0.127
9	H	0.127

<r²>	82.561
(<r²>)^1/2	9.086

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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