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	hartrees
Energy at 0K	-209.533406
Energy at 298.15K	-209.537910
HF Energy	-209.533406
Nuclear repulsion energy	150.584022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3134	3.86
2	A₁	3217	3084	5.00
3	A₁	1576	1511	0.82
4	A₁	1454	1394	23.25
5	A₁	1205	1155	3.03
6	A₁	1102	1056	35.86
7	A₁	1054	1010	0.22
8	A₁	867	832	11.73
9	A₂	901	864	0.00
10	A₂	818	784	0.00
11	A₂	485	465	0.00
12	B₁	829	794	1.12
13	B₁	716	687	51.89
14	B₁	536	514	21.05
15	B₂	3248	3114	9.68
16	B₂	3213	3080	25.85
17	B₂	1368	1311	44.57
18	B₂	1305	1251	0.01
19	B₂	1077	1032	8.45
20	B₂	941	902	0.04
21	B₂	671	643	4.22

Atom	y (Å)	z (Å)
N1	0.000	1.255
C2	1.063	0.424
C3	-1.063	0.424
C4	0.682	-0.986
C5	-0.682	-0.986
H6	2.074	0.817
H7	-2.074	0.817
H8	1.356	-1.832
H9	-1.356	-1.832

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3495	1.3495	2.3430	2.3430	2.1201	2.1201	3.3721	3.3721
C2	1.3495		2.1258	1.4605	2.2434	1.0854	3.1619	2.2747	3.3078
C3	1.3495	2.1258		2.2434	1.4605	3.1619	1.0854	3.3078	2.2747
C4	2.3430	1.4605	2.2434		1.3641	2.2785	3.2941	1.0817	2.2070
C5	2.3430	2.2434	1.4605	1.3641		3.2941	2.2785	2.2070	1.0817
H6	2.1201	1.0854	3.1619	2.2785	3.2941		4.1488	2.7448	4.3347
H7	2.1201	3.1619	1.0854	3.2941	2.2785	4.1488		4.3347	2.7448
H8	3.3721	2.2747	3.3078	1.0817	2.2070	2.7448	4.3347		2.7130
H9	3.3721	3.3078	2.2747	2.2070	1.0817	4.3347	2.7448	2.7130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.924	N1	C2	H6	120.701
N1	C3	C5	112.924	N1	C3	H7	120.701
C2	N1	C3	103.922	C2	C4	C5	105.115
C2	C4	H8	126.313	C3	C5	C4	105.115
C3	C5	H9	126.313	C4	C2	H6	126.375
C4	C5	H9	128.573	C5	C3	H7	126.375
C5	C4	H8	128.573

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

using model chemistry: TPSSh/6-31G**

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	-0.441
2	C	0.094
3	C	0.094
4	C	-0.142
5	C	-0.142
6	H	0.137
7	H	0.137
8	H	0.131
9	H	0.131

<r²>	81.941
(<r²>)^1/2	9.052

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

using model chemistry: TPSSh/6-31G**

States and conformations

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