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	hartrees
Energy at 0K	-209.311641
Energy at 298.15K	-209.316214
HF Energy	-209.311641
Nuclear repulsion energy	151.373601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3139	1.23
2	A₁	3221	3090	1.32
3	A₁	1584	1520	0.66
4	A₁	1465	1405	25.87
5	A₁	1219	1170	2.77
6	A₁	1102	1057	41.74
7	A₁	1056	1013	0.18
8	A₁	883	847	11.32
9	A₂	921	884	0.00
10	A₂	832	798	0.00
11	A₂	495	475	0.00
12	B₁	847	812	0.74
13	B₁	720	691	68.60
14	B₁	544	522	23.19
15	B₂	3251	3119	4.74
16	B₂	3216	3086	17.79
17	B₂	1365	1309	54.21
18	B₂	1291	1239	0.05
19	B₂	1098	1053	5.20
20	B₂	947	909	0.05
21	B₂	689	661	5.71

Atom	y (Å)	z (Å)
N1	0.000	1.244
C2	1.058	0.423
C3	-1.058	0.423
C4	0.678	-0.981
C5	-0.678	-0.981
H6	2.068	0.819
H7	-2.068	0.819
H8	1.351	-1.827
H9	-1.351	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3386	1.3386	2.3260	2.3260	2.1112	2.1112	3.3549	3.3549
C2	1.3386		2.1155	1.4548	2.2330	1.0847	3.1505	2.2694	3.2963
C3	1.3386	2.1155		2.2330	1.4548	3.1505	1.0847	3.2963	2.2694
C4	2.3260	1.4548	2.2330		1.3567	2.2736	3.2833	1.0807	2.1985
C5	2.3260	2.2330	1.4548	1.3567		3.2833	2.2736	2.1985	1.0807
H6	2.1112	1.0847	3.1505	2.2736	3.2833		4.1358	2.7409	4.3228
H7	2.1112	3.1505	1.0847	3.2833	2.2736	4.1358		4.3228	2.7409
H8	3.3549	2.2694	3.2963	1.0807	2.1985	2.7409	4.3228		2.7018
H9	3.3549	3.2963	2.2694	2.1985	1.0807	4.3228	2.7409	2.7018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.681	N1	C2	H6	120.842
N1	C3	C5	112.681	N1	C3	H7	120.842
C2	N1	C3	104.403	C2	C4	C5	105.117
C2	C4	H8	126.398	C3	C5	C4	105.117
C3	C5	H9	126.398	C4	C2	H6	126.477
C4	C5	H9	128.485	C5	C3	H7	126.477
C5	C4	H8	128.485

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

using model chemistry: PBE1PBE/6-311G**

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	-0.317
2	C	0.081
3	C	0.081
4	C	-0.162
5	C	-0.162
6	H	0.124
7	H	0.124
8	H	0.115
9	H	0.115

<r²>	81.524
(<r²>)^1/2	9.029

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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