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	hartrees
Energy at 0K	-209.280276
Energy at 298.15K	-209.284841
HF Energy	-209.280276
Nuclear repulsion energy	150.885866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3158	0.79
2	A₁	3228	3103	1.47
3	A₁	1590	1529	0.45
4	A₁	1474	1417	26.53
5	A₁	1217	1170	1.56
6	A₁	1098	1056	36.95
7	A₁	1048	1007	2.29
8	A₁	876	843	11.93
9	A₂	919	883	0.00
10	A₂	832	800	0.00
11	A₂	495	476	0.00
12	B₁	844	812	0.81
13	B₁	716	688	53.65
14	B₁	542	521	20.35
15	B₂	3262	3137	3.45
16	B₂	3224	3100	16.43
17	B₂	1358	1306	53.22
18	B₂	1280	1231	0.00
19	B₂	1100	1057	4.32
20	B₂	944	907	0.06
21	B₂	693	667	6.02

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.059	0.424
C3	-1.059	0.424
C4	0.681	-0.984
C5	-0.681	-0.984
H6	2.077	0.821
H7	-2.077	0.821
H8	1.358	-1.835
H9	-1.358	-1.835

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3425	1.3425	2.3343	2.3343	2.1206	2.1206	3.3703	3.3703
C2	1.3425		2.1181	1.4576	2.2381	1.0925	3.1610	2.2790	3.3089
C3	1.3425	2.1181		2.2381	1.4576	3.1610	1.0925	3.3089	2.2790
C4	2.3343	1.4576	2.2381		1.3619	2.2815	3.2958	1.0882	2.2101
C5	2.3343	2.2381	1.4576	1.3619		3.2958	2.2815	2.2101	1.0882
H6	2.1206	1.0925	3.1610	2.2815	3.2958		4.1538	2.7516	4.3425
H7	2.1206	3.1610	1.0925	3.2958	2.2815	4.1538		4.3425	2.7516
H8	3.3703	2.2790	3.3089	1.0882	2.2101	2.7516	4.3425		2.7169
H9	3.3703	3.3089	2.2790	2.2101	1.0882	4.3425	2.7516	2.7169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.888	N1	C2	H6	120.777
N1	C3	C5	112.888	N1	C3	H7	120.777
C2	N1	C3	104.155	C2	C4	C5	105.034
C2	C4	H8	126.462	C3	C5	C4	105.034
C3	C5	H9	126.462	C4	C2	H6	126.335
C4	C5	H9	128.503	C5	C3	H7	126.335
C5	C4	H8	128.503

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.239
2	C	0.119
3	C	0.119
4	C	-0.044
5	C	-0.044
6	H	0.031
7	H	0.031
8	H	0.013
9	H	0.013

<r²>	81.860
(<r²>)^1/2	9.048

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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