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	hartrees
Energy at 0K	-206.879316
Energy at 298.15K	-206.883225
HF Energy	-206.879316
Nuclear repulsion energy	147.339174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3515	3137	8.79
2	A₁	3453	3081	0.59
3	A₁	1673	1493	2.64
4	A₁	1484	1325	5.39
5	A₁	1207	1077	0.84
6	A₁	1109	990	9.78
7	A₁	1089	972	0.91
8	A₁	888	793	5.48
9	A₂	951	849	0.00
10	A₂	807	720	0.00
11	A₂	509	454	0.00
12	B₁	810	723	7.74
13	B₁	714	637	23.18
14	B₁	531	474	11.67
15	B₂	3484	3109	17.61
16	B₂	3447	3076	3.50
17	B₂	1405	1254	45.99
18	B₂	1317	1175	1.38
19	B₂	999	892	21.52
20	B₂	952	849	0.00
21	B₂	344	307	0.02

Atom	y (Å)	z (Å)
N1	0.000	1.305
C2	1.088	0.424
C3	-1.088	0.424
C4	0.683	-1.008
C5	-0.683	-1.008
H6	2.124	0.803
H7	-2.124	0.803
H8	1.368	-1.863
H9	-1.368	-1.863

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.4008	1.4008	2.4125	2.4125	2.1821	2.1821	3.4511	3.4511
C2	1.4008		2.1768	1.4883	2.2778	1.1026	3.2343	2.3037	3.3558
C3	1.4008	2.1768		2.2778	1.4883	3.2343	1.1026	3.3558	2.3037
C4	2.4125	1.4883	2.2778		1.3659	2.3147	3.3405	1.0952	2.2216
C5	2.4125	2.2778	1.4883	1.3659		3.3405	2.3147	2.2216	1.0952
H6	2.1821	1.1026	3.2343	2.3147	3.3405		4.2471	2.7716	4.3931
H7	2.1821	3.2343	1.1026	3.3405	2.3147	4.2471		4.3931	2.7716
H8	3.4511	2.3037	3.3558	1.0952	2.2216	2.7716	4.3931		2.7354
H9	3.4511	3.3558	2.3037	2.2216	1.0952	4.3931	2.7716	2.7354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.207	N1	C2	H6	120.835
N1	C3	C5	113.207	N1	C3	H7	120.835
C2	N1	C3	101.970	C2	C4	C5	105.808
C2	C4	H8	125.493	C3	C5	C4	105.808
C3	C5	H9	125.493	C4	C2	H6	125.958
C4	C5	H9	128.698	C5	C3	H7	125.958
C5	C4	H8	128.698

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

using model chemistry: B3LYP/STO-3G

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	-0.245
2	C	0.034
3	C	0.034
4	C	-0.095
5	C	-0.095
6	H	0.094
7	H	0.094
8	H	0.089
9	H	0.089

<r²>	83.787
(<r²>)^1/2	9.154

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

using model chemistry: B3LYP/STO-3G

States and conformations

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