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	hartrees
Energy at 0K	-209.296940
Energy at 298.15K	-209.301505
HF Energy	-209.296940
Nuclear repulsion energy	150.875892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3158	1.01
2	A₁	3228	3105	1.67
3	A₁	1589	1528	0.47
4	A₁	1471	1415	26.42
5	A₁	1215	1169	1.61
6	A₁	1097	1056	37.18
7	A₁	1047	1007	1.97
8	A₁	877	843	12.04
9	A₂	919	884	0.00
10	A₂	831	800	0.00
11	A₂	495	476	0.00
12	B₁	844	812	0.84
13	B₁	717	689	52.91
14	B₁	543	522	20.19
15	B₂	3261	3137	4.00
16	B₂	3224	3101	17.22
17	B₂	1357	1306	52.70
18	B₂	1280	1232	0.00
19	B₂	1098	1056	4.48
20	B₂	943	907	0.05
21	B₂	693	667	5.94

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.059	0.424
C3	-1.059	0.424
C4	0.681	-0.984
C5	-0.681	-0.984
H6	2.077	0.821
H7	-2.077	0.821
H8	1.358	-1.835
H9	-1.358	-1.835

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3426	1.3426	2.3341	2.3341	2.1208	2.1208	3.3701	3.3701
C2	1.3426		2.1188	1.4578	2.2385	1.0924	3.1615	2.2791	3.3091
C3	1.3426	2.1188		2.2385	1.4578	3.1615	1.0924	3.3091	2.2791
C4	2.3341	1.4578	2.2385		1.3620	2.2816	3.2960	1.0881	2.2099
C5	2.3341	2.2385	1.4578	1.3620		3.2960	2.2816	2.2099	1.0881
H6	2.1208	1.0924	3.1615	2.2816	3.2960		4.1544	2.7518	4.3426
H7	2.1208	3.1615	1.0924	3.2960	2.2816	4.1544		4.3426	2.7518
H8	3.3701	2.2791	3.3091	1.0881	2.2099	2.7518	4.3426		2.7166
H9	3.3701	3.3091	2.2791	2.2099	1.0881	4.3426	2.7518	2.7166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.858	N1	C2	H6	120.801
N1	C3	C5	112.858	N1	C3	H7	120.801
C2	N1	C3	104.194	C2	C4	C5	105.045
C2	C4	H8	126.461	C3	C5	C4	105.045
C3	C5	H9	126.461	C4	C2	H6	126.341
C4	C5	H9	128.494	C5	C3	H7	126.341
C5	C4	H8	128.494

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

using model chemistry: HSEh1PBE/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	-0.234
2	C	0.117
3	C	0.117
4	C	-0.042
5	C	-0.042
6	H	0.030
7	H	0.030
8	H	0.012
9	H	0.012

<r²>	81.872
(<r²>)^1/2	9.048

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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