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	hartrees
Energy at 0K	-209.556328
Energy at 298.15K	-209.560841
HF Energy	-209.556328
Nuclear repulsion energy	150.928140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3136	4.36
2	A₁	3202	3094	3.33
3	A₁	1566	1513	1.11
4	A₁	1440	1391	23.99
5	A₁	1207	1166	3.09
6	A₁	1094	1057	41.79
7	A₁	1046	1010	0.83
8	A₁	884	855	11.66
9	A₂	898	868	0.00
10	A₂	817	790	0.00
11	A₂	492	475	0.00
12	B₁	830	802	0.45
13	B₁	708	684	68.87
14	B₁	545	527	22.75
15	B₂	3226	3117	12.53
16	B₂	3198	3090	24.25
17	B₂	1362	1316	49.22
18	B₂	1299	1255	0.14
19	B₂	1078	1041	7.64
20	B₂	937	905	0.05
21	B₂	658	636	3.44

Atom	y (Å)	z (Å)
N1	0.000	1.247
C2	1.063	0.425
C3	-1.063	0.425
C4	0.680	-0.984
C5	-0.680	-0.984
H6	2.072	0.822
H7	-2.072	0.822
H8	1.352	-1.831
H9	-1.352	-1.831

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3436	1.3436	2.3325	2.3325	2.1147	2.1147	3.3617	3.3617
C2	1.3436		2.1252	1.4599	2.2409	1.0843	3.1592	2.2742	3.3041
C3	1.3436	2.1252		2.2409	1.4599	3.1592	1.0843	3.3041	2.2742
C4	2.3325	1.4599	2.2409		1.3600	2.2800	3.2913	1.0809	2.2012
C5	2.3325	2.2409	1.4599	1.3600		3.2913	2.2800	2.2012	1.0809
H6	2.1147	1.0843	3.1592	2.2800	3.2913		4.1431	2.7488	4.3309
H7	2.1147	3.1592	1.0843	3.2913	2.2800	4.1431		4.3309	2.7488
H8	3.3617	2.2742	3.3041	1.0809	2.2012	2.7488	4.3309		2.7036
H9	3.3617	3.3041	2.2742	2.2012	1.0809	4.3309	2.7488	2.7036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.542	N1	C2	H6	120.779
N1	C3	C5	112.542	N1	C3	H7	120.779
C2	N1	C3	104.531	C2	C4	C5	105.193
C2	C4	H8	126.381	C3	C5	C4	105.193
C3	C5	H9	126.381	C4	C2	H6	126.680
C4	C5	H9	128.426	C5	C3	H7	126.680
C5	C4	H8	128.426

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

using model chemistry: B3LYP/6-311G*

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	-0.280
2	C	-0.037
3	C	-0.037
4	C	-0.237
5	C	-0.237
6	H	0.210
7	H	0.210
8	H	0.204
9	H	0.204

<r²>	82.022
(<r²>)^1/2	9.057

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

using model chemistry: B3LYP/6-311G*

States and conformations

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