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	hartrees
Energy at 0K	-209.499982
Energy at 298.15K	-209.504330
HF Energy	-209.499982
Nuclear repulsion energy	149.895316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3166	2.76
2	A₁	3128	3120	1.85
3	A₁	1502	1499	1.55
4	A₁	1373	1369	18.55
5	A₁	1163	1160	3.44
6	A₁	1057	1054	42.72
7	A₁	1012	1010	3.32
8	A₁	859	857	9.25
9	A₂	843	841	0.00
10	A₂	764	762	0.00
11	A₂	446	445	0.00
12	B₁	795	793	0.15
13	B₁	684	682	66.15
14	B₁	522	521	20.57
15	B₂	3156	3148	6.66
16	B₂	3124	3116	18.71
17	B₂	1314	1311	41.79
18	B₂	1263	1260	0.02
19	B₂	1038	1035	9.23
20	B₂	901	899	0.10
21	B₂	612	610	1.15

Atom	y (Å)	z (Å)
N1	0.000	1.257
C2	1.072	0.426
C3	-1.072	0.426
C4	0.685	-0.990
C5	-0.685	-0.990
H6	2.085	0.823
H7	-2.085	0.823
H8	1.359	-1.840
H9	-1.359	-1.840

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3558	1.3558	2.3489	2.3489	2.1298	2.1298	3.3820	3.3820
C2	1.3558		2.1431	1.4680	2.2562	1.0887	3.1817	2.2844	3.3234
C3	1.3558	2.1431		2.2562	1.4680	3.1817	1.0887	3.3234	2.2844
C4	2.3489	1.4680	2.2562		1.3696	2.2912	3.3108	1.0851	2.2139
C5	2.3489	2.2562	1.4680	1.3696		3.3108	2.2912	2.2139	1.0851
H6	2.1298	1.0887	3.1817	2.2912	3.3108		4.1705	2.7605	4.3542
H7	2.1298	3.1817	1.0887	3.3108	2.2912	4.1705		4.3542	2.7605
H8	3.3820	2.2844	3.3234	1.0851	2.2139	2.7605	4.3542		2.7188
H9	3.3820	3.3234	2.2844	2.2139	1.0851	4.3542	2.7605	2.7188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.510	N1	C2	H6	120.821
N1	C3	C5	112.510	N1	C3	H7	120.821
C2	N1	C3	104.433	C2	C4	C5	105.274
C2	C4	H8	126.288	C3	C5	C4	105.274
C3	C5	H9	126.288	C4	C2	H6	126.670
C4	C5	H9	128.438	C5	C3	H7	126.670
C5	C4	H8	128.438

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

using model chemistry: BLYP/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	-0.115
2	C	-0.083
3	C	-0.083
4	C	-0.105
5	C	-0.105
6	H	0.120
7	H	0.120
8	H	0.126
9	H	0.126

<r²>	83.251
(<r²>)^1/2	9.124

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

using model chemistry: BLYP/TZVP

States and conformations

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