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	hartrees
Energy at 0K	-208.092542
Energy at 298.15K	-208.097008
HF Energy	-208.092542
Nuclear repulsion energy	149.757399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3319	3188	0.05
2	A₁	3279	3149	3.02
3	A₁	1561	1499	1.09
4	A₁	1384	1330	4.19
5	A₁	1206	1159	0.00
6	A₁	1089	1046	27.17
7	A₁	1040	999	15.02
8	A₁	899	864	12.45
9	A₂	955	917	0.00
10	A₂	824	791	0.00
11	A₂	503	483	0.00
12	B₁	860	826	1.35
13	B₁	741	711	99.01
14	B₁	557	535	25.66
15	B₂	3295	3164	2.11
16	B₂	3272	3143	7.74
17	B₂	1357	1303	46.64
18	B₂	1301	1250	2.70
19	B₂	1025	984	15.36
20	B₂	922	885	0.28
21	B₂	508	488	1.64

Atom	y (Å)	z (Å)
N1	0.000	1.257
C2	1.080	0.427
C3	-1.080	0.427
C4	0.681	-0.990
C5	-0.681	-0.990
H6	2.089	0.814
H7	-2.089	0.814
H8	1.349	-1.836
H9	-1.349	-1.836

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3618	1.3618	2.3479	2.3479	2.1351	2.1351	3.3748	3.3748
C2	1.3618		2.1600	1.4723	2.2609	1.0801	3.1921	2.2798	3.3207
C3	1.3618	2.1600		2.2609	1.4723	3.1921	1.0801	3.3207	2.2798
C4	2.3479	1.4723	2.2609		1.3628	2.2877	3.3055	1.0783	2.2001
C5	2.3479	2.2609	1.4723	1.3628		3.3055	2.2877	2.2001	1.0783
H6	2.1351	1.0801	3.1921	2.2877	3.3055		4.1772	2.7513	4.3409
H7	2.1351	3.1921	1.0801	3.3055	2.2877	4.1772		4.3409	2.7513
H8	3.3748	2.2798	3.3207	1.0783	2.2001	2.7513	4.3409		2.6988
H9	3.3748	3.3207	2.2798	2.2001	1.0783	4.3409	2.7513	2.6988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.818	N1	C2	H6	121.515
N1	C3	C5	111.818	N1	C3	H7	121.515
C2	N1	C3	104.949	C2	C4	C5	105.708
C2	C4	H8	126.014	C3	C5	C4	105.708
C3	C5	H9	126.014	C4	C2	H6	126.667
C4	C5	H9	128.279	C5	C3	H7	126.667
C5	C4	H8	128.279

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

using model chemistry: PBE1PBE/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	-0.513
2	C	0.042
3	C	0.042
4	C	-0.266
5	C	-0.266
6	H	0.249
7	H	0.249
8	H	0.231
9	H	0.231

<r²>	82.857
(<r²>)^1/2	9.103

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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