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	hartrees
Energy at 0K	-209.346684
Energy at 298.15K	-209.351220
HF Energy	-209.346684
Nuclear repulsion energy	150.148034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3331	3331	0.19
2	A₁	3288	3288	1.59
3	A₁	1601	1601	0.44
4	A₁	1446	1446	10.55
5	A₁	1218	1218	1.21
6	A₁	1107	1107	39.49
7	A₁	1075	1075	2.31
8	A₁	903	903	10.03
9	A₂	970	970	0.00
10	A₂	839	839	0.00
11	A₂	505	505	0.00
12	B₁	869	869	3.53
13	B₁	746	746	82.57
14	B₁	558	558	25.99
15	B₂	3308	3308	1.55
16	B₂	3282	3282	8.88
17	B₂	1382	1382	53.16
18	B₂	1318	1318	0.53
19	B₂	1041	1041	28.38
20	B₂	960	960	0.32
21	B₂	563	563	1.67

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.079	0.425
C3	-1.079	0.425
C4	0.682	-0.986
C5	-0.682	-0.986
H6	2.083	0.822
H7	-2.083	0.822
H8	1.351	-1.831
H9	-1.351	-1.831

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3574	1.3574	2.3367	2.3367	2.1261	2.1261	3.3634	3.3634
C2	1.3574		2.1574	1.4657	2.2563	1.0794	3.1862	2.2725	3.3157
C3	1.3574	2.1574		2.2563	1.4657	3.1862	1.0794	3.3157	2.2725
C4	2.3367	1.4657	2.2563		1.3638	2.2867	3.3030	1.0779	2.2016
C5	2.3367	2.2563	1.4657	1.3638		3.3030	2.2867	2.2016	1.0779
H6	2.1261	1.0794	3.1862	2.2867	3.3030		4.1654	2.7516	4.3389
H7	2.1261	3.1862	1.0794	3.3030	2.2867	4.1654		4.3389	2.7516
H8	3.3634	2.2725	3.3157	1.0779	2.2016	2.7516	4.3389		2.7020
H9	3.3634	3.3157	2.2725	2.2016	1.0779	4.3389	2.7516	2.7020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.667	N1	C2	H6	121.079
N1	C3	C5	111.667	N1	C3	H7	121.079
C2	N1	C3	105.250	C2	C4	C5	105.708
C2	C4	H8	125.924	C3	C5	C4	105.708
C3	C5	H9	125.924	C4	C2	H6	127.254
C4	C5	H9	128.368	C5	C3	H7	127.254
C5	C4	H8	128.368

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

using model chemistry: M06-2X/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	-0.408
2	C	0.012
3	C	0.012
4	C	-0.188
5	C	-0.188
6	H	0.195
7	H	0.195
8	H	0.185
9	H	0.185

<r²>	82.650
(<r²>)^1/2	9.091

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

using model chemistry: M06-2X/6-31G

States and conformations

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