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	hartrees
Energy at 0K	-209.435878
Energy at 298.15K	-209.440430
HF Energy	-209.435878
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	3133	1.85
2	A₁	3259	3091	3.46
3	A₁	1607	1525	0.50
4	A₁	1484	1408	25.19
5	A₁	1226	1163	2.76
6	A₁	1111	1054	38.07
7	A₁	1062	1007	0.00
8	A₁	886	840	11.64
9	A₂	933	884	0.00
10	A₂	826	784	0.00
11	A₂	496	470	0.00
12	B₁	841	798	3.71
13	B₁	730	692	54.68
14	B₁	546	518	24.90
15	B₂	3283	3114	8.13
16	B₂	3255	3087	22.54
17	B₂	1383	1312	52.04
18	B₂	1313	1246	0.00
19	B₂	1102	1046	8.51
20	B₂	957	907	0.00
21	B₂	689	654	3.89

Atom	y (Å)	z (Å)
N1	0.000	1.262
C2	1.047	0.416
C3	-1.047	0.416
C4	0.682	-0.982
C5	-0.682	-0.982
H6	2.055	0.817
H7	-2.055	0.817
H8	1.342	-1.839
H9	-1.342	-1.839

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3461	1.3461	2.3450	2.3450	2.1026	2.1026	3.3787	3.3787
C2	1.3461		2.0934	1.4441	2.2228	1.0853	3.1276	2.2735	3.2846
C3	1.3461	2.0934		2.2228	1.4441	3.1276	1.0853	3.2846	2.2735
C4	2.3450	1.4441	2.2228		1.3642	2.2629	3.2753	1.0818	2.1983
C5	2.3450	2.2228	1.4441	1.3642		3.2753	2.2629	2.1983	1.0818
H6	2.1026	1.0853	3.1276	2.2629	3.2753		4.1100	2.7497	4.3122
H7	2.1026	3.1276	1.0853	3.2753	2.2629	4.1100		4.3122	2.7497
H8	3.3787	2.2735	3.2846	1.0818	2.1983	2.7497	4.3122		2.6847
H9	3.3787	3.2846	2.2735	2.1983	1.0818	4.3122	2.7497	2.6847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	114.335	N1	C2	H6	119.328
N1	C3	C5	114.335	N1	C3	H7	119.328
C2	N1	C3	102.081	C2	C4	C5	104.624
C2	C4	H8	127.762	C3	C5	C4	104.624
C3	C5	H9	127.762	C4	C2	H6	126.336
C4	C5	H9	127.613	C5	C3	H7	126.336
C5	C4	H8	127.613

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

using model chemistry: wB97X-D/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	-0.418
2	C	0.032
3	C	0.032
4	C	-0.195
5	C	-0.195
6	H	0.188
7	H	0.188
8	H	0.184
9	H	0.184

<r²>	81.456
(<r²>)^1/2	9.025

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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