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	hartrees
Energy at 0K	-34.776784
Energy at 298.15K	-34.781257
HF Energy	-34.776784
Nuclear repulsion energy	75.282328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3161	4.75
2	A₁	3205	3123	4.76
3	A₁	1523	1484	0.03
4	A₁	1391	1355	10.48
5	A₁	1168	1138	1.22
6	A₁	1068	1040	43.24
7	A₁	1036	1009	5.62
8	A₁	867	845	9.82
9	A₂	911	888	0.00
10	A₂	808	787	0.00
11	A₂	482	469	0.00
12	B₁	826	805	2.27
13	B₁	728	710	96.08
14	B₁	540	526	18.36
15	B₂	3217	3135	17.14
16	B₂	3198	3116	15.05
17	B₂	1335	1301	51.45
18	B₂	1282	1250	0.86
19	B₂	1025	998	9.23
20	B₂	918	895	0.01
21	B₂	595	579	6.35

Atom	y (Å)	z (Å)
N1	0.000	1.271
C2	1.092	0.430
C3	-1.092	0.430
C4	0.691	-1.001
C5	-0.691	-1.001
H6	2.101	0.830
H7	-2.101	0.830
H8	1.363	-1.850
H9	-1.363	-1.850

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3780	1.3780	2.3744	2.3744	2.1463	2.1463	3.4052	3.4052
C2	1.3780		2.1836	1.4859	2.2860	1.0855	3.2175	2.2958	3.3501
C3	1.3780	2.1836		2.2860	1.4859	3.2175	1.0855	3.3501	2.2958
C4	2.3744	1.4859	2.2860		1.3821	2.3111	3.3388	1.0827	2.2226
C5	2.3744	2.2860	1.4859	1.3821		3.3388	2.3111	2.2226	1.0827
H6	2.1463	1.0855	3.2175	2.3111	3.3388		4.2013	2.7800	4.3797
H7	2.1463	3.2175	1.0855	3.3388	2.3111	4.2013		4.3797	2.7800
H8	3.4052	2.2958	3.3501	1.0827	2.2226	2.7800	4.3797		2.7262
H9	3.4052	3.3501	2.2958	2.2226	1.0827	4.3797	2.7800	2.7262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.953	N1	C2	H6	120.739
N1	C3	C5	111.953	N1	C3	H7	120.739
C2	N1	C3	104.799	C2	C4	C5	105.647
C2	C4	H8	125.984	C3	C5	C4	105.647
C3	C5	H9	125.984	C4	C2	H6	127.308
C4	C5	H9	128.369	C5	C3	H7	127.308
C5	C4	H8	128.369

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

using model chemistry: B3LYP/CEP-121G

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	0.039
2	C	-0.264
3	C	-0.264
4	C	-0.113
5	C	-0.113
6	H	0.170
7	H	0.170
8	H	0.188
9	H	0.188

<r²>	69.937
(<r²>)^1/2	8.363

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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