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	hartrees
Energy at 0K	-208.241879
Energy at 298.15K	-208.246314
HF Energy	-208.241879
Nuclear repulsion energy	150.085492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3329	3179	0.09
2	A₁	3289	3141	3.37
3	A₁	1568	1497	0.90
4	A₁	1388	1325	4.35
5	A₁	1208	1153	0.02
6	A₁	1092	1043	26.79
7	A₁	1041	994	14.64
8	A₁	896	856	12.63
9	A₂	955	912	0.00
10	A₂	826	789	0.00
11	A₂	496	474	0.00
12	B₁	865	826	0.68
13	B₁	742	709	97.56
14	B₁	556	531	24.48
15	B₂	3305	3156	2.39
16	B₂	3282	3134	8.19
17	B₂	1362	1301	45.62
18	B₂	1304	1246	2.42
19	B₂	1027	981	16.24
20	B₂	924	883	0.06
21	B₂	484	462	0.57

Atom	y (Å)	z (Å)
N1	0.000	1.254
C2	1.077	0.426
C3	-1.077	0.426
C4	0.680	-0.988
C5	-0.680	-0.988
H6	2.083	0.813
H7	-2.083	0.813
H8	1.347	-1.832
H9	-1.347	-1.832

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3587	1.3587	2.3431	2.3431	2.1297	2.1297	3.3671	3.3671
C2	1.3587		2.1550	1.4693	2.2560	1.0775	3.1844	2.2741	3.3132
C3	1.3587	2.1550		2.2560	1.4693	3.1844	1.0775	3.3132	2.2741
C4	2.3431	1.4693	2.2560		1.3600	2.2830	3.2983	1.0755	2.1957
C5	2.3431	2.2560	1.4693	1.3600		3.2983	2.2830	2.1957	1.0755
H6	2.1297	1.0775	3.1844	2.2830	3.2983		4.1668	2.7449	4.3314
H7	2.1297	3.1844	1.0775	3.2983	2.2830	4.1668		4.3314	2.7449
H8	3.3671	2.2741	3.3132	1.0755	2.1957	2.7449	4.3314		2.6943
H9	3.3671	3.3132	2.2741	2.1957	1.0755	4.3314	2.7449	2.6943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.838	N1	C2	H6	121.463
N1	C3	C5	111.838	N1	C3	H7	121.463
C2	N1	C3	104.932	C2	C4	C5	105.696
C2	C4	H8	125.965	C3	C5	C4	105.696
C3	C5	H9	125.965	C4	C2	H6	126.699
C4	C5	H9	128.339	C5	C3	H7	126.699
C5	C4	H8	128.339

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

using model chemistry: B1B95/3-21G*

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	-0.504
2	C	0.042
3	C	0.042
4	C	-0.255
5	C	-0.255
6	H	0.242
7	H	0.242
8	H	0.223
9	H	0.223

<r²>	82.523
(<r²>)^1/2	9.084

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

using model chemistry: B1B95/3-21G*

States and conformations

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