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	hartrees
Energy at 0K	-208.396896
Energy at 298.15K	-208.401298
HF Energy	-208.396896
Nuclear repulsion energy	151.724444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3146	0.09
2	A₁	3121	3087	0.15
3	A₁	1540	1523	0.21
4	A₁	1421	1406	27.33
5	A₁	1196	1183	1.00
6	A₁	1071	1059	39.25
7	A₁	1024	1013	4.64
8	A₁	860	851	12.56
9	A₂	889	879	0.00
10	A₂	764	756	0.00
11	A₂	418	414	0.00
12	B₁	828	819	0.31
13	B₁	681	673	62.32
14	B₁	516	510	23.52
15	B₂	3162	3128	1.05
16	B₂	3117	3083	10.68
17	B₂	1326	1311	52.89
18	B₂	1241	1228	0.00
19	B₂	1106	1094	4.30
20	B₂	919	908	0.68
21	B₂	672	665	1.63

Atom	y (Å)	z (Å)
N1	0.000	1.238
C2	1.056	0.421
C3	-1.056	0.421
C4	0.678	-0.975
C5	-0.678	-0.975
H6	2.073	0.819
H7	-2.073	0.819
H8	1.352	-1.828
H9	-1.352	-1.828

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3351	1.3351	2.3139	2.3139	2.1152	2.1152	3.3506	3.3506
C2	1.3351		2.1117	1.4455	2.2255	1.0924	3.1543	2.2681	3.2946
C3	1.3351	2.1117		2.2255	1.4455	3.1543	1.0924	3.2946	2.2681
C4	2.3139	1.4455	2.2255		1.3560	2.2720	3.2840	1.0875	2.2022
C5	2.3139	2.2255	1.4455	1.3560		3.2840	2.2720	2.2022	1.0875
H6	2.1152	1.0924	3.1543	2.2720	3.2840		4.1464	2.7430	4.3286
H7	2.1152	3.1543	1.0924	3.2840	2.2720	4.1464		4.3286	2.7430
H8	3.3506	2.2681	3.2946	1.0875	2.2022	2.7430	4.3286		2.7041
H9	3.3506	3.2946	2.2681	2.2022	1.0875	4.3286	2.7430	2.7041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.582	N1	C2	H6	120.902
N1	C3	C5	112.582	N1	C3	H7	120.902
C2	N1	C3	104.530	C2	C4	C5	105.153
C2	C4	H8	126.543	C3	C5	C4	105.153
C3	C5	H9	126.543	C4	C2	H6	126.515
C4	C5	H9	128.304	C5	C3	H7	126.515
C5	C4	H8	128.304

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

using model chemistry: LSDA/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	-0.153
2	C	-0.029
3	C	-0.029
4	C	-0.154
5	C	-0.154
6	H	0.131
7	H	0.131
8	H	0.128
9	H	0.128

<r²>	81.377
(<r²>)^1/2	9.021

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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