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	hartrees
Energy at 0K	-209.317552
Energy at 298.15K	-209.321960
HF Energy	-209.317552
Nuclear repulsion energy	150.426801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3156	2.57
2	A₁	3122	3101	1.87
3	A₁	1516	1506	0.78
4	A₁	1393	1384	21.77
5	A₁	1173	1165	1.77
6	A₁	1061	1054	39.89
7	A₁	1021	1014	0.03
8	A₁	850	844	11.96
9	A₂	876	870	0.00
10	A₂	782	776	0.00
11	A₂	456	452	0.00
12	B₁	812	806	0.37
13	B₁	684	679	57.92
14	B₁	517	514	20.21
15	B₂	3158	3136	5.97
16	B₂	3118	3097	19.95
17	B₂	1315	1306	43.98
18	B₂	1249	1240	0.00
19	B₂	1058	1051	6.95
20	B₂	909	903	0.16
21	B₂	654	649	1.82

Atom	y (Å)	z (Å)
N1	0.000	1.254
C2	1.065	0.424
C3	-1.065	0.424
C4	0.683	-0.986
C5	-0.683	-0.986
H6	2.081	0.820
H7	-2.081	0.820
H8	1.358	-1.837
H9	-1.358	-1.837

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3501	1.3501	2.3415	2.3415	2.1260	2.1260	3.3760	3.3760
C2	1.3501		2.1299	1.4606	2.2456	1.0907	3.1710	2.2799	3.3140
C3	1.3501	2.1299		2.2456	1.4606	3.1710	1.0907	3.3140	2.2799
C4	2.3415	1.4606	2.2456		1.3660	2.2837	3.3017	1.0864	2.2115
C5	2.3415	2.2456	1.4606	1.3660		3.3017	2.2837	2.2115	1.0864
H6	2.1260	1.0907	3.1710	2.2837	3.3017		4.1625	2.7535	4.3459
H7	2.1260	3.1710	1.0907	3.3017	2.2837	4.1625		4.3459	2.7535
H8	3.3760	2.2799	3.3140	1.0864	2.2115	2.7535	4.3459		2.7161
H9	3.3760	3.3140	2.2799	2.2115	1.0864	4.3459	2.7535	2.7161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.770	N1	C2	H6	120.793
N1	C3	C5	112.770	N1	C3	H7	120.793
C2	N1	C3	104.144	C2	C4	C5	105.157
C2	C4	H8	126.427	C3	C5	C4	105.157
C3	C5	H9	126.427	C4	C2	H6	126.437
C4	C5	H9	128.416	C5	C3	H7	126.437
C5	C4	H8	128.416

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

using model chemistry: PBEPBEultrafine/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	-0.175
2	C	-0.001
3	C	-0.001
4	C	-0.131
5	C	-0.131
6	H	0.112
7	H	0.112
8	H	0.108
9	H	0.108

<r²>	82.466
(<r²>)^1/2	9.081

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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