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	hartrees
Energy at 0K	-209.585736
Energy at 298.15K	-209.590291
HF Energy	-209.585736
Nuclear repulsion energy	151.261007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3139	2.01
2	A₁	3199	3092	1.60
3	A₁	1562	1510	1.26
4	A₁	1435	1387	22.38
5	A₁	1205	1165	2.41
6	A₁	1093	1056	40.31
7	A₁	1045	1010	1.21
8	A₁	884	854	12.51
9	A₂	921	890	0.00
10	A₂	830	802	0.00
11	A₂	496	479	0.00
12	B₁	847	819	0.56
13	B₁	715	691	62.35
14	B₁	544	526	20.55
15	B₂	3228	3121	5.84
16	B₂	3194	3088	18.35
17	B₂	1362	1317	46.29
18	B₂	1300	1256	0.26
19	B₂	1078	1042	6.68
20	B₂	936	905	0.01
21	B₂	661	639	4.22

Atom	y (Å)	z (Å)
N1	0.000	1.243
C2	1.062	0.424
C3	-1.062	0.424
C4	0.678	-0.981
C5	-0.678	-0.981
H6	2.069	0.816
H7	-2.069	0.816
H8	1.348	-1.825
H9	-1.348	-1.825

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3414	1.3414	2.3256	2.3256	2.1130	2.1130	3.3515	3.3515
C2	1.3414		2.1237	1.4562	2.2366	1.0813	3.1557	2.2668	3.2964
C3	1.3414	2.1237		2.2366	1.4562	3.1557	1.0813	3.2964	2.2668
C4	2.3256	1.4562	2.2366		1.3570	2.2726	3.2834	1.0775	2.1956
C5	2.3256	2.2366	1.4562	1.3570		3.2834	2.2726	2.1956	1.0775
H6	2.1130	1.0813	3.1557	2.2726	3.2834		4.1388	2.7377	4.3194
H7	2.1130	3.1557	1.0813	3.2834	2.2726	4.1388		4.3194	2.7377
H8	3.3515	2.2668	3.2964	1.0775	2.1956	2.7377	4.3194		2.6969
H9	3.3515	3.2964	2.2668	2.1956	1.0775	4.3194	2.7377	2.6969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.401	N1	C2	H6	121.055
N1	C3	C5	112.401	N1	C3	H7	121.055
C2	N1	C3	104.672	C2	C4	C5	105.264
C2	C4	H8	126.289	C3	C5	C4	105.264
C3	C5	H9	126.289	C4	C2	H6	126.545
C4	C5	H9	128.448	C5	C3	H7	126.545
C5	C4	H8	128.448

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.195
2	C	-0.011
3	C	-0.011
4	C	-0.144
5	C	-0.144
6	H	0.128
7	H	0.128
8	H	0.124
9	H	0.124

<r²>	81.794
(<r²>)^1/2	9.044

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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