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	hartrees
Energy at 0K	-209.362155
Energy at 298.15K	-209.366594
HF Energy	-209.131557
Nuclear repulsion energy	151.169752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3133	1.02
2	A₁	3241	3093	0.81
3	A₁	1566	1495	1.82
4	A₁	1445	1379	21.93
5	A₁	1214	1159	4.95
6	A₁	1101	1051	43.17
7	A₁	1058	1010	0.76
8	A₁	890	849	9.26
9	A₂	823	786	0.00
10	A₂	726	693	0.00
11	A₂	435	415	0.00
12	B₁	795	759	0.21
13	B₁	696	664	73.03
14	B₁	538	513	21.53
15	B₂	3263	3115	4.33
16	B₂	3236	3089	13.69
17	B₂	1377	1314	38.88
18	B₂	1313	1253	0.05
19	B₂	1079	1030	13.89
20	B₂	958	914	0.44
21	B₂	707	675	0.12

Atom	y (Å)	z (Å)
N1	0.000	1.245
C2	1.062	0.423
C3	-1.062	0.423
C4	0.680	-0.981
C5	-0.680	-0.981
H6	2.068	0.817
H7	-2.068	0.817
H8	1.351	-1.825
H9	-1.351	-1.825

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3427	1.3427	2.3278	2.3278	2.1119	2.1119	3.3537	3.3537
C2	1.3427		2.1242	1.4558	2.2380	1.0805	3.1550	2.2666	3.2978
C3	1.3427	2.1242		2.2380	1.4558	3.1550	1.0805	3.2978	2.2666
C4	2.3278	1.4558	2.2380		1.3602	2.2721	3.2847	1.0774	2.1988
C5	2.3278	2.2380	1.4558	1.3602		3.2847	2.2721	2.1988	1.0774
H6	2.1119	1.0805	3.1550	2.2721	3.2847		4.1363	2.7380	4.3208
H7	2.1119	3.1550	1.0805	3.2847	2.2721	4.1363		4.3208	2.7380
H8	3.3537	2.2666	3.2978	1.0774	2.1988	2.7380	4.3208		2.7010
H9	3.3537	3.2978	2.2666	2.1988	1.0774	4.3208	2.7380	2.7010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.508	N1	C2	H6	120.889
N1	C3	C5	112.508	N1	C3	H7	120.889
C2	N1	C3	104.560	C2	C4	C5	105.212
C2	C4	H8	126.310	C3	C5	C4	105.212
C3	C5	H9	126.310	C4	C2	H6	126.604
C4	C5	H9	128.478	C5	C3	H7	126.604
C5	C4	H8	128.478

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

using model chemistry: B2PLYP/TZVP

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	-0.122
2	C	-0.083
3	C	-0.083
4	C	-0.115
5	C	-0.115
6	H	0.123
7	H	0.123
8	H	0.136
9	H	0.136

<r²>	82.090
(<r²>)^1/2	9.060

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

using model chemistry: B2PLYP/TZVP

States and conformations

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