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	hartrees
Energy at 0K	-209.525841
Energy at 298.15K	-209.530390
HF Energy	-209.525841
Nuclear repulsion energy	151.560556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3129	0.70
2	A₁	3232	3083	0.78
3	A₁	1584	1511	1.15
4	A₁	1460	1393	24.24
5	A₁	1220	1164	3.69
6	A₁	1103	1053	44.09
7	A₁	1057	1009	0.09
8	A₁	889	848	9.52
9	A₂	897	856	0.00
10	A₂	815	777	0.00
11	A₂	483	461	0.00
12	B₁	835	797	0.49
13	B₁	719	686	71.44
14	B₁	544	519	21.33
15	B₂	3260	3110	3.64
16	B₂	3228	3079	15.35
17	B₂	1369	1306	54.78
18	B₂	1305	1245	0.04
19	B₂	1093	1043	5.87
20	B₂	948	905	0.01
21	B₂	681	650	6.09

Atom	y (Å)	z (Å)
N1	0.000	1.241
C2	1.058	0.423
C3	-1.058	0.423
C4	0.677	-0.979
C5	-0.677	-0.979
H6	2.066	0.817
H7	-2.066	0.817
H8	1.349	-1.824
H9	-1.349	-1.824

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3372	1.3372	2.3212	2.3212	2.1089	2.1089	3.3480	3.3480
C2	1.3372		2.1163	1.4534	2.2313	1.0822	3.1489	2.2656	3.2925
C3	1.3372	2.1163		2.2313	1.4534	3.1489	1.0822	3.2925	2.2656
C4	2.3212	1.4534	2.2313		1.3544	2.2710	3.2792	1.0787	2.1946
C5	2.3212	2.2313	1.4534	1.3544		3.2792	2.2710	2.1946	1.0787
H6	2.1089	1.0822	3.1489	2.2710	3.2792		4.1319	2.7368	4.3167
H7	2.1089	3.1489	1.0822	3.2792	2.2710	4.1319		4.3167	2.7368
H8	3.3480	2.2656	3.2925	1.0787	2.1946	2.7368	4.3167		2.6971
H9	3.3480	3.2925	2.2656	2.1946	1.0787	4.3167	2.7368	2.6971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.495	N1	C2	H6	120.943
N1	C3	C5	112.495	N1	C3	H7	120.943
C2	N1	C3	104.618	C2	C4	C5	105.196
C2	C4	H8	126.312	C3	C5	C4	105.196
C3	C5	H9	126.312	C4	C2	H6	126.562
C4	C5	H9	128.492	C5	C3	H7	126.562
C5	C4	H8	128.492

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

using model chemistry: mPW1PW91/TZVP

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	-0.110
2	C	-0.090
3	C	-0.090
4	C	-0.114
5	C	-0.114
6	H	0.122
7	H	0.122
8	H	0.137
9	H	0.137

<r²>	81.484
(<r²>)^1/2	9.027

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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