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	hartrees
Energy at 0K	-209.436941
Energy at 298.15K	-209.441477
HF Energy	-209.436941
Nuclear repulsion energy	150.968344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3143	1.74
2	A₁	3226	3092	3.10
3	A₁	1587	1521	0.40
4	A₁	1466	1405	24.64
5	A₁	1215	1164	2.73
6	A₁	1104	1058	37.76
7	A₁	1058	1014	0.00
8	A₁	878	842	11.54
9	A₂	909	871	0.00
10	A₂	824	790	0.00
11	A₂	491	471	0.00
12	B₁	838	803	0.96
13	B₁	716	686	53.86
14	B₁	541	519	21.97
15	B₂	3259	3123	5.52
16	B₂	3222	3088	21.73
17	B₂	1369	1312	49.37
18	B₂	1302	1248	0.01
19	B₂	1095	1050	7.15
20	B₂	948	908	0.01
21	B₂	684	656	4.68

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.060	0.424
C3	-1.060	0.424
C4	0.681	-0.984
C5	-0.681	-0.984
H6	2.072	0.817
H7	-2.072	0.817
H8	1.355	-1.830
H9	-1.355	-1.830

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3438	1.3438	2.3344	2.3344	2.1171	2.1171	3.3641	3.3641
C2	1.3438		2.1201	1.4575	2.2382	1.0860	3.1570	2.2725	3.3030
C3	1.3438	2.1201		2.2382	1.4575	3.1570	1.0860	3.3030	2.2725
C4	2.3344	1.4575	2.2382		1.3610	2.2756	3.2893	1.0820	2.2043
C5	2.3344	2.2382	1.4575	1.3610		3.2893	2.2756	2.2043	1.0820
H6	2.1171	1.0860	3.1570	2.2756	3.2893		4.1448	2.7419	4.3302
H7	2.1171	3.1570	1.0860	3.2893	2.2756	4.1448		4.3302	2.7419
H8	3.3641	2.2725	3.3030	1.0820	2.2043	2.7419	4.3302		2.7099
H9	3.3641	3.3030	2.2725	2.2043	1.0820	4.3302	2.7419	2.7099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.827	N1	C2	H6	120.856
N1	C3	C5	112.827	N1	C3	H7	120.856
C2	N1	C3	104.157	C2	C4	C5	105.094
C2	C4	H8	126.346	C3	C5	C4	105.094
C3	C5	H9	126.346	C4	C2	H6	126.316
C4	C5	H9	128.559	C5	C3	H7	126.316
C5	C4	H8	128.559

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

using model chemistry: B3PW91/6-31G**

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	-0.437
2	C	0.090
3	C	0.090
4	C	-0.146
5	C	-0.146
6	H	0.140
7	H	0.140
8	H	0.135
9	H	0.135

<r²>	81.592
(<r²>)^1/2	9.033

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

using model chemistry: B3PW91/6-31G**

States and conformations

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