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	hartrees
Energy at 0K	-209.263884
Energy at 298.15K	-209.268445
HF Energy	-209.263884
Nuclear repulsion energy	151.162562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3144	1.50
2	A₁	3250	3097	2.80
3	A₁	1602	1527	0.31
4	A₁	1482	1413	25.33
5	A₁	1225	1168	2.65
6	A₁	1113	1061	37.56
7	A₁	1067	1016	0.15
8	A₁	882	841	11.37
9	A₂	912	870	0.00
10	A₂	829	790	0.00
11	A₂	496	473	0.00
12	B₁	840	800	1.16
13	B₁	719	685	57.25
14	B₁	546	520	22.49
15	B₂	3279	3125	6.05
16	B₂	3246	3094	21.02
17	B₂	1380	1316	52.14
18	B₂	1310	1249	0.00
19	B₂	1107	1055	6.20
20	B₂	957	913	0.03
21	B₂	694	662	6.01

Atom	y (Å)	z (Å)
N1	0.000	1.248
C2	1.058	0.423
C3	-1.058	0.423
C4	0.680	-0.982
C5	-0.680	-0.982
H6	2.070	0.818
H7	-2.070	0.818
H8	1.355	-1.828
H9	-1.355	-1.828

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3413	1.3413	2.3313	2.3313	2.1141	2.1141	3.3612	3.3612
C2	1.3413		2.1160	1.4556	2.2350	1.0861	3.1527	2.2711	3.3003
C3	1.3413	2.1160		2.2350	1.4556	3.1527	1.0861	3.3003	2.2711
C4	2.3313	1.4556	2.2350		1.3593	2.2745	3.2865	1.0825	2.2035
C5	2.3313	2.2350	1.4556	1.3593		3.2865	2.2745	2.2035	1.0825
H6	2.1141	1.0861	3.1527	2.2745	3.2865		4.1399	2.7411	4.3280
H7	2.1141	3.1527	1.0861	3.2865	2.2745	4.1399		4.3280	2.7411
H8	3.3612	2.2711	3.3003	1.0825	2.2035	2.7411	4.3280		2.7098
H9	3.3612	3.3003	2.2711	2.2035	1.0825	4.3280	2.7411	2.7098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.863	N1	C2	H6	120.773
N1	C3	C5	112.863	N1	C3	H7	120.773
C2	N1	C3	104.145	C2	C4	C5	105.065
C2	C4	H8	126.342	C3	C5	C4	105.065
C3	C5	H9	126.342	C4	C2	H6	126.364
C4	C5	H9	128.593	C5	C3	H7	126.364
C5	C4	H8	128.593

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

using model chemistry: PBE1PBE/6-31G**

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	-0.421
2	C	0.036
3	C	0.036
4	C	-0.198
5	C	-0.198
6	H	0.188
7	H	0.188
8	H	0.184
9	H	0.184

<r²>	81.464
(<r²>)^1/2	9.026

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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