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	hartrees
Energy at 0K	-209.414279
Energy at 298.15K	-209.418852
HF Energy	-209.414279
Nuclear repulsion energy	151.190725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3123	0.43
2	A₁	3253	3081	1.72
3	A₁	1614	1529	0.52
4	A₁	1495	1415	26.59
5	A₁	1229	1164	2.81
6	A₁	1114	1055	35.92
7	A₁	1065	1009	0.45
8	A₁	885	838	10.38
9	A₂	928	879	0.00
10	A₂	842	798	0.00
11	A₂	502	475	0.00
12	B₁	853	808	2.28
13	B₁	725	686	55.43
14	B₁	547	518	23.60
15	B₂	3278	3104	3.62
16	B₂	3249	3076	19.24
17	B₂	1386	1312	52.97
18	B₂	1310	1240	0.70
19	B₂	1092	1034	23.52
20	B₂	968	916	0.19
21	B₂	707	670	0.00

Atom	y (Å)	z (Å)
N1	0.000	1.246
C2	1.059	0.424
C3	-1.059	0.424
C4	0.679	-0.983
C5	-0.679	-0.983
H6	2.069	0.818
H7	-2.069	0.818
H8	1.355	-1.827
H9	-1.355	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3402	1.3402	2.3301	2.3301	2.1126	2.1126	3.3584	3.3584
C2	1.3402		2.1172	1.4572	2.2360	1.0845	3.1522	2.2705	3.3002
C3	1.3402	2.1172		2.2360	1.4572	3.1522	1.0845	3.3002	2.2705
C4	2.3301	1.4572	2.2360		1.3586	2.2749	3.2858	1.0811	2.2022
C5	2.3301	2.2360	1.4572	1.3586		3.2858	2.2749	2.2022	1.0811
H6	2.1126	1.0845	3.1522	2.2749	3.2858		4.1377	2.7401	4.3265
H7	2.1126	3.1522	1.0845	3.2858	2.2749	4.1377		4.3265	2.7401
H8	3.3584	2.2705	3.3002	1.0811	2.2022	2.7401	4.3265		2.7093
H9	3.3584	3.3002	2.2705	2.2022	1.0811	4.3265	2.7401	2.7093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.737	N1	C2	H6	120.858
N1	C3	C5	112.737	N1	C3	H7	120.858
C2	N1	C3	104.349	C2	C4	C5	105.088
C2	C4	H8	126.250	C3	C5	C4	105.088
C3	C5	H9	126.250	C4	C2	H6	126.405
C4	C5	H9	128.662	C5	C3	H7	126.405
C5	C4	H8	128.662

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	-0.446
2	C	0.053
3	C	0.053
4	C	-0.197
5	C	-0.197
6	H	0.186
7	H	0.186
8	H	0.181
9	H	0.181

<r²>	81.551
(<r²>)^1/2	9.031

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)