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	hartrees
Energy at 0K	-33.905020
Energy at 298.15K
HF Energy	-33.905020
Nuclear repulsion energy	76.309724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3451	3099	5.37
2	A₁	3415	3067	6.81
3	A₁	1709	1535	0.07
4	A₁	1582	1421	28.57
5	A₁	1258	1129	0.73
6	A₁	1174	1054	33.41
7	A₁	1093	981	0.17
8	A₁	927	832	11.20
9	A₂	1037	931	0.00
10	A₂	869	780	0.00
11	A₂	546	490	0.00
12	B₁	894	803	17.60
13	B₁	790	710	86.66
14	B₁	584	524	19.24
15	B₂	3425	3076	37.38
16	B₂	3405	3057	39.40
17	B₂	1439	1293	83.91
18	B₂	1378	1238	21.79
19	B₂	1102	990	3.76
20	B₂	948	851	0.64
21	B₂	1272i	1142i	1732.44

Atom	y (Å)	z (Å)
N1	0.000	1.248
C2	1.069	0.433
C3	-1.069	0.433
C4	0.681	-0.994
C5	-0.681	-0.994
H6	2.074	0.828
H7	-2.074	0.828
H8	1.353	-1.835
H9	-1.353	-1.835

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3441	1.3441	2.3429	2.3429	2.1159	2.1159	3.3668	3.3668
C2	1.3441		2.1375	1.4786	2.2575	1.0796	3.1671	2.2856	3.3178
C3	1.3441	2.1375		2.2575	1.4786	3.1671	1.0796	3.3178	2.2856
C4	2.3429	1.4786	2.2575		1.3614	2.2930	3.3021	1.0768	2.2007
C5	2.3429	2.2575	1.4786	1.3614		3.3021	2.2930	2.2007	1.0768
H6	2.1159	1.0796	3.1671	2.2930	3.3021		4.1473	2.7583	4.3394
H7	2.1159	3.1671	1.0796	3.3021	2.2930	4.1473		4.3394	2.7583
H8	3.3668	2.2856	3.3178	1.0768	2.2007	2.7583	4.3394		2.7059
H9	3.3668	3.3178	2.2856	2.2007	1.0768	4.3394	2.7583	2.7059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.115	N1	C2	H6	121.227
N1	C3	C5	112.115	N1	C3	H7	121.227
C2	N1	C3	105.336	C2	C4	C5	105.217
C2	C4	H8	126.149	C3	C5	C4	105.217
C3	C5	H9	126.149	C4	C2	H6	126.659
C4	C5	H9	128.634	C5	C3	H7	126.659
C5	C4	H8	128.634

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

using model chemistry: HF/CEP-31G*

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	0.084
2	C	-0.406
3	C	-0.406
4	C	-0.184
5	C	-0.184
6	H	0.247
7	H	0.247
8	H	0.301
9	H	0.301

<r²>	68.403
(<r²>)^1/2	8.271

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

using model chemistry: HF/CEP-31G*

States and conformations

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