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	hartrees
Energy at 0K	-209.329516
Energy at 298.15K	-209.334089
HF Energy	-209.329516
Nuclear repulsion energy	151.368081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3141	1.43
2	A₁	3221	3093	1.46
3	A₁	1582	1520	0.68
4	A₁	1462	1404	25.70
5	A₁	1218	1170	2.87
6	A₁	1101	1057	41.98
7	A₁	1055	1013	0.08
8	A₁	883	848	11.43
9	A₂	921	885	0.00
10	A₂	831	798	0.00
11	A₂	495	475	0.00
12	B₁	847	813	0.74
13	B₁	720	691	68.43
14	B₁	544	523	23.22
15	B₂	3250	3121	5.29
16	B₂	3216	3089	18.23
17	B₂	1365	1311	53.88
18	B₂	1292	1241	0.07
19	B₂	1096	1052	5.30
20	B₂	947	909	0.04
21	B₂	688	660	5.72

Atom	y (Å)	z (Å)
N1	0.000	1.244
C2	1.058	0.424
C3	-1.058	0.424
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		1.3387	1.3387	2.3257	2.3257	2.1112	2.1112	3.3544	3.3544
C2	1.3387		2.1162	1.4549	2.2334	1.0844	3.1510	2.2694	3.2964
C3	1.3387	2.1162		2.2334	1.4549	3.1510	1.0844	3.2964	2.2694
C4	2.3257	1.4549	2.2334		1.3568	2.2736	3.2834	1.0805	2.1982
C5	2.3257	2.2334	1.4549	1.3568		3.2834	2.2736	2.1982	1.0805
H6	2.1112	1.0844	3.1510	2.2736	3.2834		4.1360	2.7410	4.3226
H7	2.1112	3.1510	1.0844	3.2834	2.2736	4.1360		4.3226	2.7410
H8	3.3544	2.2694	3.2964	1.0805	2.1982	2.7410	4.3226		2.7010
H9	3.3544	3.2964	2.2694	2.1982	1.0805	4.3226	2.7410	2.7010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.648	N1	C2	H6	120.862
N1	C3	C5	112.648	N1	C3	H7	120.862
C2	N1	C3	104.445	C2	C4	C5	105.130
C2	C4	H8	126.403	C3	C5	C4	105.130
C3	C5	H9	126.403	C4	C2	H6	126.490
C4	C5	H9	128.467	C5	C3	H7	126.490
C5	C4	H8	128.467

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

using model chemistry: HSEh1PBE/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	-0.313
2	C	0.077
3	C	0.077
4	C	-0.162
5	C	-0.162
6	H	0.125
7	H	0.125
8	H	0.116
9	H	0.116

<r²>	81.535
(<r²>)^1/2	9.030

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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