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	hartrees
Energy at 0K	-208.323895
Energy at 298.15K	-208.328270
HF Energy	-208.323895
Nuclear repulsion energy	150.809655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3160	0.12
2	A₁	3129	3095	0.48
3	A₁	1545	1528	0.04
4	A₁	1433	1417	27.33
5	A₁	1194	1181	0.61
6	A₁	1069	1057	33.03
7	A₁	1011	1000	9.10
8	A₁	850	840	11.56
9	A₂	877	868	0.00
10	A₂	760	752	0.00
11	A₂	414	409	0.00
12	B₁	821	812	0.33
13	B₁	680	673	49.56
14	B₁	515	509	20.98
15	B₂	3175	3140	1.11
16	B₂	3126	3091	11.87
17	B₂	1316	1301	53.30
18	B₂	1225	1211	0.11
19	B₂	1106	1094	4.08
20	B₂	912	902	0.97
21	B₂	675	668	1.44

Atom	y (Å)	z (Å)
N1	0.000	1.248
C2	1.058	0.423
C3	-1.058	0.423
C4	0.683	-0.981
C5	-0.683	-0.981
H6	2.085	0.825
H7	-2.085	0.825
H8	1.364	-1.841
H9	-1.364	-1.841

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3423	1.3423	2.3316	2.3316	2.1278	2.1278	3.3774	3.3774
C2	1.3423		2.1167	1.4530	2.2366	1.1028	3.1691	2.2845	3.3157
C3	1.3423	2.1167		2.2366	1.4530	3.1691	1.1028	3.3157	2.2845
C4	2.3316	1.4530	2.2366		1.3659	2.2862	3.3050	1.0973	2.2205
C5	2.3316	2.2366	1.4530	1.3659		3.3050	2.2862	2.2205	1.0973
H6	2.1278	1.1028	3.1691	2.2862	3.3050		4.1704	2.7618	4.3595
H7	2.1278	3.1691	1.1028	3.3050	2.2862	4.1704		4.3595	2.7618
H8	3.3774	2.2845	3.3157	1.0973	2.2205	2.7618	4.3595		2.7282
H9	3.3774	3.3157	2.2845	2.2205	1.0973	4.3595	2.7618	2.7282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.988	N1	C2	H6	120.658
N1	C3	C5	112.988	N1	C3	H7	120.658
C2	N1	C3	104.080	C2	C4	C5	104.972
C2	C4	H8	126.657	C3	C5	C4	104.972
C3	C5	H9	126.657	C4	C2	H6	126.354
C4	C5	H9	128.371	C5	C3	H7	126.354
C5	C4	H8	128.371

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

using model chemistry: LSDA/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	-0.143
2	C	0.040
3	C	0.040
4	C	-0.043
5	C	-0.043
6	H	0.047
7	H	0.047
8	H	0.027
9	H	0.027

<r²>	81.973
(<r²>)^1/2	9.054

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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