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	hartrees
Energy at 0K	-208.337665
Energy at 298.15K	-208.342054
HF Energy	-208.337665
Nuclear repulsion energy	150.856810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3159	0.10
2	A₁	3137	3102	0.03
3	A₁	1537	1520	0.30
4	A₁	1422	1406	29.30
5	A₁	1191	1178	0.92
6	A₁	1067	1055	36.14
7	A₁	1015	1003	6.45
8	A₁	852	842	10.51
9	A₂	871	861	0.00
10	A₂	763	754	0.00
11	A₂	423	418	0.00
12	B₁	822	813	0.01
13	B₁	667	660	67.57
14	B₁	513	508	22.08
15	B₂	3175	3139	1.15
16	B₂	3134	3098	9.51
17	B₂	1316	1301	51.17
18	B₂	1229	1215	0.00
19	B₂	1108	1096	2.20
20	B₂	915	905	0.61
21	B₂	679	671	2.50

Atom	y (Å)	z (Å)
N1	0.000	1.244
C2	1.062	0.423
C3	-1.062	0.423
C4	0.683	-0.979
C5	-0.683	-0.979
H6	2.086	0.825
H7	-2.086	0.825
H8	1.363	-1.839
H9	-1.363	-1.839

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3422	1.3422	2.3261	2.3261	2.1275	2.1275	3.3707	3.3707
C2	1.3422		2.1232	1.4525	2.2383	1.1002	3.1730	2.2816	3.3155
C3	1.3422	2.1232		2.2383	1.4525	3.1730	1.1002	3.3155	2.2816
C4	2.3261	1.4525	2.2383		1.3660	2.2855	3.3048	1.0957	2.2189
C5	2.3261	2.2383	1.4525	1.3660		3.3048	2.2855	2.2189	1.0957
H6	2.1275	1.1002	3.1730	2.2855	3.3048		4.1715	2.7601	4.3574
H7	2.1275	3.1730	1.1002	3.3048	2.2855	4.1715		4.3574	2.7601
H8	3.3707	2.2816	3.3155	1.0957	2.2189	2.7601	4.3574		2.7253
H9	3.3707	3.3155	2.2816	2.2189	1.0957	4.3574	2.7601	2.7253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.615	N1	C2	H6	120.839
N1	C3	C5	112.615	N1	C3	H7	120.839
C2	N1	C3	104.547	C2	C4	C5	105.111
C2	C4	H8	126.550	C3	C5	C4	105.111
C3	C5	H9	126.550	C4	C2	H6	126.545
C4	C5	H9	128.339	C5	C3	H7	126.545
C5	C4	H8	128.339

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

using model chemistry: LSDA/aug-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	-0.093
2	C	-0.042
3	C	-0.042
4	C	0.897
5	C	0.897
6	H	-0.367
7	H	-0.367
8	H	-0.441
9	H	-0.441

<r²>	82.349
(<r²>)^1/2	9.075

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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