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	hartrees
Energy at 0K	-208.363746
Energy at 298.15K	-208.368104
HF Energy	-208.363746
Nuclear repulsion energy	151.481238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3126	0.89
2	A₁	3123	3072	0.66
3	A₁	1544	1519	0.14
4	A₁	1427	1404	27.98
5	A₁	1200	1180	1.81
6	A₁	1074	1056	41.29
7	A₁	1029	1012	5.02
8	A₁	862	848	11.64
9	A₂	863	849	0.00
10	A₂	752	740	0.00
11	A₂	410	403	0.00
12	B₁	814	800	0.09
13	B₁	675	664	71.19
14	B₁	518	509	26.78
15	B₂	3159	3107	3.45
16	B₂	3119	3068	16.12
17	B₂	1329	1307	56.57
18	B₂	1246	1226	0.01
19	B₂	1107	1089	5.11
20	B₂	920	905	1.03
21	B₂	672	661	1.22

Atom	y (Å)	z (Å)
N1	0.000	1.241
C2	1.056	0.421
C3	-1.056	0.421
C4	0.679	-0.977
C5	-0.679	-0.977
H6	2.074	0.824
H7	-2.074	0.824
H8	1.355	-1.833
H9	-1.355	-1.833

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3367	1.3367	2.3197	2.3197	2.1155	2.1155	3.3592	3.3592
C2	1.3367		2.1115	1.4481	2.2283	1.0949	3.1555	2.2739	3.3002
C3	1.3367	2.1115		2.2283	1.4481	3.1555	1.0949	3.3002	2.2739
C4	2.3197	1.4481	2.2283		1.3584	2.2778	3.2898	1.0903	2.2065
C5	2.3197	2.2283	1.4481	1.3584		3.2898	2.2778	2.2065	1.0903
H6	2.1155	1.0949	3.1555	2.2778	3.2898		4.1479	2.7524	4.3374
H7	2.1155	3.1555	1.0949	3.2898	2.2778	4.1479		4.3374	2.7524
H8	3.3592	2.2739	3.3002	1.0903	2.2065	2.7524	4.3374		2.7091
H9	3.3592	3.3002	2.2739	2.2065	1.0903	4.3374	2.7524	2.7091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.755	N1	C2	H6	120.603
N1	C3	C5	112.755	N1	C3	H7	120.603
C2	N1	C3	104.344	C2	C4	C5	105.073
C2	C4	H8	126.652	C3	C5	C4	105.073
C3	C5	H9	126.652	C4	C2	H6	126.642
C4	C5	H9	128.275	C5	C3	H7	126.642
C5	C4	H8	128.275

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

using model chemistry: LSDA/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	-0.254
2	C	-0.075
3	C	-0.075
4	C	-0.260
5	C	-0.260
6	H	0.235
7	H	0.235
8	H	0.227
9	H	0.227

<r²>	81.535
(<r²>)^1/2	9.030

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

using model chemistry: LSDA/6-311G*

States and conformations

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