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	hartrees
Energy at 0K	-208.215842
Energy at 298.15K
HF Energy	-208.215842
Nuclear repulsion energy	151.524144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3418	3104	2.14
2	A₁	3378	3067	4.13
3	A₁	1708	1551	0.09
4	A₁	1577	1432	23.40
5	A₁	1262	1146	0.40
6	A₁	1169	1061	32.12
7	A₁	1085	985	0.24
8	A₁	939	852	14.25
9	A₂	1033	938	0.00
10	A₂	869	789	0.00
11	A₂	554	503	0.00
12	B₁	878	798	8.70
13	B₁	778	707	61.84
14	B₁	589	535	18.99
15	B₂	3394	3082	14.44
16	B₂	3373	3063	22.22
17	B₂	1441	1308	73.69
18	B₂	1377	1250	17.87
19	B₂	1110	1008	2.11
20	B₂	959	871	0.17
21	B₂	817i	742i	611.38

Atom	y (Å)	z (Å)
N1	0.000	1.238
C2	1.061	0.428
C3	-1.061	0.428
C4	0.672	-0.983
C5	-0.672	-0.983
H6	2.068	0.820
H7	-2.068	0.820
H8	1.342	-1.827
H9	-1.342	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3348	1.3348	2.3204	2.3204	2.1094	2.1094	3.3467	3.3467
C2	1.3348		2.1213	1.4633	2.2339	1.0806	3.1527	2.2727	3.2955
C3	1.3348	2.1213		2.2339	1.4633	3.1527	1.0806	3.2955	2.2727
C4	2.3204	1.4633	2.2339		1.3431	2.2802	3.2792	1.0786	2.1839
C5	2.3204	2.2339	1.4633	1.3431		3.2792	2.2802	2.1839	1.0786
H6	2.1094	1.0806	3.1527	2.2802	3.2792		4.1351	2.7451	4.3171
H7	2.1094	3.1527	1.0806	3.2792	2.2802	4.1351		4.3171	2.7451
H8	3.3467	2.2727	3.2955	1.0786	2.1839	2.7451	4.3171		2.6848
H9	3.3467	3.2955	2.2727	2.1839	1.0786	4.3171	2.7451	2.6848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.964	N1	C2	H6	121.327
N1	C3	C5	111.964	N1	C3	H7	121.327
C2	N1	C3	105.233	C2	C4	C5	105.420
C2	C4	H8	126.121	C3	C5	C4	105.420
C3	C5	H9	126.121	C4	C2	H6	126.709
C4	C5	H9	128.459	C5	C3	H7	126.709
C5	C4	H8	128.459

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

using model chemistry: HF/cc-pVDZ

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	-0.322
2	C	0.160
3	C	0.160
4	C	-0.072
5	C	-0.072
6	H	0.041
7	H	0.041
8	H	0.032
9	H	0.032

<r²>	81.605
(<r²>)^1/2	9.034

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

using model chemistry: HF/cc-pVDZ

States and conformations

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