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	hartrees
Energy at 0K	-208.271118
Energy at 298.15K
HF Energy	-208.271118
Nuclear repulsion energy	152.220285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3093	1.94
2	A₁	3361	3060	2.55
3	A₁	1693	1541	0.26
4	A₁	1567	1426	21.72
5	A₁	1266	1153	0.57
6	A₁	1174	1069	30.25
7	A₁	1085	987	2.33
8	A₁	941	856	13.09
9	A₂	1048	954	0.00
10	A₂	881	802	0.00
11	A₂	557	507	0.00
12	B₁	892	812	7.42
13	B₁	786	716	78.47
14	B₁	590	537	17.46
15	B₂	3376	3073	13.86
16	B₂	3356	3055	19.12
17	B₂	1456	1326	68.11
18	B₂	1398	1273	17.62
19	B₂	1114	1014	1.44
20	B₂	969	882	0.68
21	B₂	536i	488i	403.58

Atom	y (Å)	z (Å)
N1	0.000	1.231
C2	1.058	0.427
C3	-1.058	0.427
C4	0.668	-0.978
C5	-0.668	-0.978
H6	2.057	0.815
H7	-2.057	0.815
H8	1.334	-1.815
H9	-1.334	-1.815

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3296	1.3296	2.3083	2.3083	2.0986	2.0986	3.3258	3.3258
C2	1.3296		2.1168	1.4577	2.2260	1.0713	3.1393	2.2588	3.2784
C3	1.3296	2.1168		2.2260	1.4577	3.1393	1.0713	3.2784	2.2588
C4	2.3083	1.4577	2.2260		1.3369	2.2676	3.2622	1.0693	2.1701
C5	2.3083	2.2260	1.4577	1.3369		3.2622	2.2676	2.1701	1.0693
H6	2.0986	1.0713	3.1393	2.2676	3.2622		4.1137	2.7279	4.2910
H7	2.0986	3.1393	1.0713	3.2622	2.2676	4.1137		4.2910	2.7279
H8	3.3258	2.2588	3.2784	1.0693	2.1701	2.7279	4.2910		2.6671
H9	3.3258	3.2784	2.2588	2.1701	1.0693	4.2910	2.7279	2.6671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.735	N1	C2	H6	121.500
N1	C3	C5	111.735	N1	C3	H7	121.500
C2	N1	C3	105.501	C2	C4	C5	105.515
C2	C4	H8	126.027	C3	C5	C4	105.515
C3	C5	H9	126.027	C4	C2	H6	126.766
C4	C5	H9	128.458	C5	C3	H7	126.766
C5	C4	H8	128.458

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.208
2	C	-0.624
3	C	-0.624
4	C	-0.421
5	C	-0.421
6	H	0.659
7	H	0.659
8	H	0.490
9	H	0.490

<r²>	81.177
(<r²>)^1/2	9.010

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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