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	hartrees
Energy at 0K	-209.437545
Energy at 298.15K	-209.441922
HF Energy	-209.437545
Nuclear repulsion energy	149.732212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3161	4.30
2	A₁	3123	3106	3.27
3	A₁	1505	1497	0.70
4	A₁	1377	1369	19.58
5	A₁	1165	1159	1.77
6	A₁	1060	1054	35.24
7	A₁	1018	1012	1.86
8	A₁	852	847	12.55
9	A₂	856	851	0.00
10	A₂	783	779	0.00
11	A₂	460	458	0.00
12	B₁	805	800	0.81
13	B₁	696	692	39.63
14	B₁	526	523	16.95
15	B₂	3158	3140	8.24
16	B₂	3119	3102	23.73
17	B₂	1311	1304	37.61
18	B₂	1253	1246	0.01
19	B₂	1039	1034	8.60
20	B₂	901	896	0.00
21	B₂	626	623	1.39

Atom	y (Å)	z (Å)
N1	0.000	1.261
C2	1.070	0.426
C3	-1.070	0.426
C4	0.686	-0.992
C5	-0.686	-0.992
H6	2.088	0.822
H7	-2.088	0.822
H8	1.363	-1.841
H9	-1.363	-1.841

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3574	1.3574	2.3545	2.3545	2.1333	2.1333	3.3883	3.3883
C2	1.3574		2.1409	1.4690	2.2570	1.0913	3.1827	2.2860	3.3262
C3	1.3574	2.1409		2.2570	1.4690	3.1827	1.0913	3.3262	2.2860
C4	2.3545	1.4690	2.2570		1.3715	2.2919	3.3135	1.0867	2.2183
C5	2.3545	2.2570	1.4690	1.3715		3.3135	2.2919	2.2183	1.0867
H6	2.1333	1.0913	3.1827	2.2919	3.3135		4.1752	2.7594	4.3588
H7	2.1333	3.1827	1.0913	3.3135	2.2919	4.1752		4.3588	2.7594
H8	3.3883	2.2860	3.3262	1.0867	2.2183	2.7594	4.3588		2.7268
H9	3.3883	3.3262	2.2860	2.2183	1.0867	4.3588	2.7594	2.7268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.767	N1	C2	H6	120.803
N1	C3	C5	112.767	N1	C3	H7	120.803
C2	N1	C3	104.104	C2	C4	C5	105.181
C2	C4	H8	126.239	C3	C5	C4	105.181
C3	C5	H9	126.239	C4	C2	H6	126.430
C4	C5	H9	128.580	C5	C3	H7	126.430
C5	C4	H8	128.580

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.211
2	C	0.010
3	C	0.010
4	C	-0.096
5	C	-0.096
6	H	0.102
7	H	0.102
8	H	0.090
9	H	0.090

<r²>	82.773
(<r²>)^1/2	9.098

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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