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	hartrees
Energy at 0K	-209.444444
Energy at 298.15K	-209.448806
HF Energy	-209.444444
Nuclear repulsion energy	149.340004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3165	3.65
2	A₁	3138	3121	2.05
3	A₁	1505	1497	2.87
4	A₁	1383	1375	22.37
5	A₁	1160	1154	3.88
6	A₁	1057	1052	42.26
7	A₁	1015	1010	1.35
8	A₁	851	846	8.26
9	A₂	863	858	0.00
10	A₂	778	774	0.00
11	A₂	457	455	0.00
12	B₁	805	801	0.21
13	B₁	682	678	70.50
14	B₁	520	517	19.75
15	B₂	3163	3146	9.01
16	B₂	3134	3118	18.75
17	B₂	1315	1308	40.91
18	B₂	1261	1254	0.01
19	B₂	1045	1040	7.73
20	B₂	903	898	0.03
21	B₂	632	629	2.10

Atom	y (Å)	z (Å)
N1	0.000	1.263
C2	1.075	0.427
C3	-1.075	0.427
C4	0.688	-0.993
C5	-0.688	-0.993
H6	2.092	0.825
H7	-2.092	0.825
H8	1.367	-1.845
H9	-1.367	-1.845

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3616	1.3616	2.3588	2.3588	2.1369	2.1369	3.3953	3.3953
C2	1.3616		2.1496	1.4717	2.2640	1.0922	3.1914	2.2908	3.3351
C3	1.3616	2.1496		2.2640	1.4717	3.1914	1.0922	3.3351	2.2908
C4	2.3588	1.4717	2.2640		1.3770	2.2971	3.3222	1.0889	2.2247
C5	2.3588	2.2640	1.4717	1.3770		3.3222	2.2971	2.2247	1.0889
H6	2.1369	1.0922	3.1914	2.2971	3.3222		4.1833	2.7674	4.3695
H7	2.1369	3.1914	1.0922	3.3222	2.2971	4.1833		4.3695	2.7674
H8	3.3953	2.2908	3.3351	1.0889	2.2247	2.7674	4.3695		2.7332
H9	3.3953	3.3351	2.2908	2.2247	1.0889	4.3695	2.7674	2.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.660	N1	C2	H6	120.718
N1	C3	C5	112.660	N1	C3	H7	120.718
C2	N1	C3	104.246	C2	C4	C5	105.217
C2	C4	H8	126.266	C3	C5	C4	105.217
C3	C5	H9	126.266	C4	C2	H6	126.622
C4	C5	H9	128.517	C5	C3	H7	126.622
C5	C4	H8	128.517

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

using model chemistry: BLYP/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	-0.209
2	C	-0.114
3	C	-0.114
4	C	-0.029
5	C	-0.029
6	H	0.126
7	H	0.126
8	H	0.121
9	H	0.121

<r²>	83.872
(<r²>)^1/2	9.158

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

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

States and conformations

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