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	hartrees
Energy at 0K	-34.766462
Energy at 298.15K	-34.770938
HF Energy	-34.766462
Nuclear repulsion energy	74.966553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3174	2.80
2	A₁	3239	3137	3.65
3	A₁	1538	1489	0.03
4	A₁	1396	1352	9.79
5	A₁	1168	1131	1.27
6	A₁	1069	1035	50.45
7	A₁	1041	1009	1.10
8	A₁	867	839	7.64
9	A₂	938	908	0.00
10	A₂	825	799	0.00
11	A₂	493	477	0.00
12	B₁	851	824	2.53
13	B₁	742	718	133.61
14	B₁	537	520	23.12
15	B₂	3248	3145	15.66
16	B₂	3226	3124	15.79
17	B₂	1335	1293	58.17
18	B₂	1276	1236	1.82
19	B₂	1026	994	5.85
20	B₂	923	894	0.19
21	B₂	616	596	9.77

Atom	y (Å)	z (Å)
N1	0.000	1.276
C2	1.093	0.433
C3	-1.093	0.433
C4	0.696	-1.007
C5	-0.696	-1.007
H6	2.106	0.837
H7	-2.106	0.837
H8	1.373	-1.858
H9	-1.373	-1.858

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3802	1.3802	2.3865	2.3865	2.1514	2.1514	3.4211	3.4211
C2	1.3802		2.1865	1.4940	2.2971	1.0907	3.2250	2.3081	3.3662
C3	1.3802	2.1865		2.2971	1.4940	3.2250	1.0907	3.3662	2.3081
C4	2.3865	1.4940	2.2971		1.3924	2.3218	3.3551	1.0871	2.2372
C5	2.3865	2.2971	1.4940	1.3924		3.3551	2.3218	2.2372	1.0871
H6	2.1514	1.0907	3.2250	2.3218	3.3551		4.2127	2.7933	4.4011
H7	2.1514	3.2250	1.0907	3.3551	2.3218	4.2127		4.4011	2.7933
H8	3.4211	2.3081	3.3662	1.0871	2.2372	2.7933	4.4011		2.7458
H9	3.4211	3.3662	2.3081	2.2372	1.0871	4.4011	2.7933	2.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.205	N1	C2	H6	120.630
N1	C3	C5	112.205	N1	C3	H7	120.630
C2	N1	C3	104.766	C2	C4	C5	105.412
C2	C4	H8	126.089	C3	C5	C4	105.412
C3	C5	H9	126.089	C4	C2	H6	127.165
C4	C5	H9	128.498	C5	C3	H7	127.165
C5	C4	H8	128.498

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

using model chemistry: B3LYP/CEP-31G

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	0.144
2	C	-0.469
3	C	-0.469
4	C	-0.189
5	C	-0.189
6	H	0.270
7	H	0.270
8	H	0.315
9	H	0.315

<r²>	70.198
(<r²>)^1/2	8.378

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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