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	hartrees
Energy at 0K	-209.422052
Energy at 298.15K	-209.426476
HF Energy	-209.422052
Nuclear repulsion energy	150.174639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3150	5.85
2	A₁	3143	3098	3.82
3	A₁	1518	1496	1.11
4	A₁	1392	1372	21.91
5	A₁	1188	1171	1.69
6	A₁	1064	1049	41.83
7	A₁	1025	1010	0.60
8	A₁	869	857	11.36
9	A₂	871	858	0.00
10	A₂	778	767	0.00
11	A₂	462	456	0.00
12	B₁	806	795	0.47
13	B₁	687	677	60.41
14	B₁	528	520	22.35
15	B₂	3175	3130	11.33
16	B₂	3139	3094	26.23
17	B₂	1322	1303	43.29
18	B₂	1257	1239	0.01
19	B₂	1057	1042	8.64
20	B₂	912	899	0.13
21	B₂	657	648	1.37

Atom	y (Å)	z (Å)
N1	0.000	1.254
C2	1.069	0.426
C3	-1.069	0.426
C4	0.684	-0.988
C5	-0.684	-0.988
H6	2.081	0.823
H7	-2.081	0.823
H8	1.356	-1.839
H9	-1.356	-1.839

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3523	1.3523	2.3445	2.3445	2.1254	2.1254	3.3773	3.3773
C2	1.3523		2.1375	1.4652	2.2521	1.0877	3.1750	2.2828	3.3177
C3	1.3523	2.1375		2.2521	1.4652	3.1750	1.0877	3.3177	2.2828
C4	2.3445	1.4652	2.2521		1.3686	2.2874	3.3059	1.0839	2.2104
C5	2.3445	2.2521	1.4652	1.3686		3.3059	2.2874	2.2104	1.0839
H6	2.1254	1.0877	3.1750	2.2874	3.3059		4.1624	2.7591	4.3474
H7	2.1254	3.1750	1.0877	3.3059	2.2874	4.1624		4.3474	2.7591
H8	3.3773	2.2828	3.3177	1.0839	2.2104	2.7591	4.3474		2.7116
H9	3.3773	3.3177	2.2828	2.2104	1.0839	4.3474	2.7591	2.7116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.895	N1	C2	H6	119.605
N1	C3	C5	113.895	N1	C3	H7	119.605
C2	N1	C3	102.699	C2	C4	C5	104.756
C2	C4	H8	127.847	C3	C5	C4	104.756
C3	C5	H9	127.847	C4	C2	H6	126.500
C4	C5	H9	127.397	C5	C3	H7	126.500
C5	C4	H8	127.397

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

using model chemistry: B97D3/6-311G**

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	-0.284
2	C	0.065
3	C	0.065
4	C	-0.130
5	C	-0.130
6	H	0.110
7	H	0.110
8	H	0.097
9	H	0.097

<r²>	82.558
(<r²>)^1/2	9.086

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

using model chemistry: B97D3/6-311G**

States and conformations

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