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	hartrees
Energy at 0K	-209.313258
Energy at 298.15K	-209.317622
HF Energy	-209.313258
Nuclear repulsion energy	150.298717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3150	1.56
2	A₁	3134	3099	1.17
3	A₁	1517	1500	0.97
4	A₁	1392	1377	21.32
5	A₁	1175	1162	3.32
6	A₁	1062	1050	44.17
7	A₁	1023	1011	0.00
8	A₁	855	846	9.17
9	A₂	840	830	0.00
10	A₂	761	753	0.00
11	A₂	439	434	0.00
12	B₁	795	786	0.14
13	B₁	683	675	66.31
14	B₁	517	511	21.26
15	B₂	3167	3132	4.51
16	B₂	3131	3096	17.11
17	B₂	1314	1300	46.81
18	B₂	1254	1240	0.04
19	B₂	1058	1046	7.97
20	B₂	910	900	0.26
21	B₂	648	641	1.47

Atom	y (Å)	z (Å)
N1	0.000	1.254
C2	1.066	0.425
C3	-1.066	0.425
C4	0.684	-0.987
C5	-0.684	-0.987
H6	2.082	0.823
H7	-2.082	0.823
H8	1.360	-1.839
H9	-1.360	-1.839

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3508	1.3508	2.3430	2.3430	2.1264	2.1264	3.3784	3.3784
C2	1.3508		2.1321	1.4623	2.2480	1.0912	3.1733	2.2821	3.3175
C3	1.3508	2.1321		2.2480	1.4623	3.1733	1.0912	3.3175	2.2821
C4	2.3430	1.4623	2.2480		1.3673	2.2868	3.3051	1.0873	2.2136
C5	2.3430	2.2480	1.4623	1.3673		3.3051	2.2868	2.2136	1.0873
H6	2.1264	1.0912	3.1733	2.2868	3.3051		4.1643	2.7574	4.3505
H7	2.1264	3.1733	1.0912	3.3051	2.2868	4.1643		4.3505	2.7574
H8	3.3784	2.2821	3.3175	1.0873	2.2136	2.7574	4.3505		2.7192
H9	3.3784	3.3175	2.2821	2.2136	1.0873	4.3505	2.7574	2.7192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.732	N1	C2	H6	120.722
N1	C3	C5	112.732	N1	C3	H7	120.722
C2	N1	C3	104.217	C2	C4	C5	105.159
C2	C4	H8	126.404	C3	C5	C4	105.159
C3	C5	H9	126.404	C4	C2	H6	126.546
C4	C5	H9	128.437	C5	C3	H7	126.546
C5	C4	H8	128.437

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

using model chemistry: PBEPBE/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	-0.068
2	C	-0.117
3	C	-0.117
4	C	-0.101
5	C	-0.101
6	H	0.121
7	H	0.121
8	H	0.131
9	H	0.131

<r²>	82.726
(<r²>)^1/2	9.095

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

using model chemistry: PBEPBE/TZVP

States and conformations

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