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	hartrees
Energy at 0K	-209.580621
Energy at 298.15K	-209.585133
HF Energy	-209.580621
Nuclear repulsion energy	151.114875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3141	1.27
2	A₁	3208	3097	1.05
3	A₁	1561	1507	1.57
4	A₁	1433	1384	22.19
5	A₁	1205	1163	3.89
6	A₁	1093	1055	43.85
7	A₁	1045	1009	1.67
8	A₁	887	857	9.68
9	A₂	889	858	0.00
10	A₂	809	781	0.00
11	A₂	480	464	0.00
12	B₁	830	801	0.30
13	B₁	712	688	71.13
14	B₁	543	524	21.06
15	B₂	3235	3123	4.62
16	B₂	3204	3093	16.10
17	B₂	1360	1313	49.06
18	B₂	1302	1257	0.13
19	B₂	1076	1039	7.72
20	B₂	937	904	0.03
21	B₂	653	631	3.84

Atom	y (Å)	z (Å)
N1	0.000	1.244
C2	1.063	0.424
C3	-1.063	0.424
C4	0.679	-0.982
C5	-0.679	-0.982
H6	2.071	0.819
H7	-2.071	0.819
H8	1.350	-1.827
H9	-1.350	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3423	1.3423	2.3272	2.3272	2.1140	2.1140	3.3543	3.3543
C2	1.3423		2.1263	1.4580	2.2391	1.0822	3.1588	2.2693	3.3002
C3	1.3423	2.1263		2.2391	1.4580	3.1588	1.0822	3.3002	2.2693
C4	2.3272	1.4580	2.2391		1.3582	2.2762	3.2873	1.0787	2.1980
C5	2.3272	2.2391	1.4580	1.3582		3.2873	2.2762	2.1980	1.0787
H6	2.1140	1.0822	3.1588	2.2762	3.2873		4.1417	2.7421	4.3247
H7	2.1140	3.1588	1.0822	3.2873	2.2762	4.1417		4.3247	2.7421
H8	3.3543	2.2693	3.3002	1.0787	2.1980	2.7421	4.3247		2.7003
H9	3.3543	3.3002	2.2693	2.1980	1.0787	4.3247	2.7421	2.7003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.352	N1	C2	H6	120.986
N1	C3	C5	112.352	N1	C3	H7	120.986
C2	N1	C3	104.750	C2	C4	C5	105.273
C2	C4	H8	126.259	C3	C5	C4	105.273
C3	C5	H9	126.259	C4	C2	H6	126.662
C4	C5	H9	128.468	C5	C3	H7	126.662
C5	C4	H8	128.468

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

using model chemistry: B3LYP/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	-0.131
2	C	-0.082
3	C	-0.082
4	C	-0.118
5	C	-0.118
6	H	0.128
7	H	0.128
8	H	0.138
9	H	0.138

<r²>	82.076
(<r²>)^1/2	9.060

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

using model chemistry: B3LYP/TZVP

States and conformations

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