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	hartrees
Energy at 0K	-209.563479
Energy at 298.15K	-209.568014
HF Energy	-209.563479
Nuclear repulsion energy	150.936401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3138	2.35
2	A₁	3197	3091	1.98
3	A₁	1561	1509	0.99
4	A₁	1434	1387	23.30
5	A₁	1204	1164	3.01
6	A₁	1091	1055	41.83
7	A₁	1043	1009	0.81
8	A₁	883	854	11.57
9	A₂	913	883	0.00
10	A₂	824	796	0.00
11	A₂	492	476	0.00
12	B₁	840	812	0.60
13	B₁	714	691	65.32
14	B₁	544	526	22.40
15	B₂	3226	3119	6.54
16	B₂	3193	3087	19.38
17	B₂	1356	1311	48.36
18	B₂	1292	1249	0.17
19	B₂	1075	1040	7.28
20	B₂	934	903	0.05
21	B₂	655	634	3.57

Atom	y (Å)	z (Å)
N1	0.000	1.247
C2	1.063	0.425
C3	-1.063	0.425
C4	0.680	-0.984
C5	-0.680	-0.984
H6	2.072	0.820
H7	-2.072	0.820
H8	1.352	-1.829
H9	-1.352	-1.829

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3437	1.3437	2.3322	2.3322	2.1157	2.1157	3.3601	3.3601
C2	1.3437		2.1260	1.4600	2.2411	1.0836	3.1599	2.2727	3.3033
C3	1.3437	2.1260		2.2411	1.4600	3.1599	1.0836	3.3033	2.2727
C4	2.3322	1.4600	2.2411		1.3598	2.2785	3.2904	1.0797	2.2003
C5	2.3322	2.2411	1.4600	1.3598		3.2904	2.2785	2.2003	1.0797
H6	2.1157	1.0836	3.1599	2.2785	3.2904		4.1443	2.7454	4.3289
H7	2.1157	3.1599	1.0836	3.2904	2.2785	4.1443		4.3289	2.7454
H8	3.3601	2.2727	3.3033	1.0797	2.2003	2.7454	4.3289		2.7031
H9	3.3601	3.3033	2.2727	2.2003	1.0797	4.3289	2.7454	2.7031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.502	N1	C2	H6	120.919
N1	C3	C5	112.502	N1	C3	H7	120.919
C2	N1	C3	104.572	C2	C4	C5	105.212
C2	C4	H8	126.323	C3	C5	C4	105.212
C3	C5	H9	126.323	C4	C2	H6	126.579
C4	C5	H9	128.465	C5	C3	H7	126.579
C5	C4	H8	128.465

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

using model chemistry: B3LYP/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	-0.290
2	C	0.067
3	C	0.067
4	C	-0.142
5	C	-0.142
6	H	0.115
7	H	0.115
8	H	0.105
9	H	0.105

<r²>	82.012
(<r²>)^1/2	9.056

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

using model chemistry: B3LYP/6-311G**

States and conformations

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