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	hartrees
Energy at 0K	-209.431894
Energy at 298.15K	-209.436261
HF Energy	-209.431894
Nuclear repulsion energy	149.477613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3159	4.43
2	A₁	3131	3106	5.05
3	A₁	1519	1507	0.78
4	A₁	1392	1381	20.55
5	A₁	1165	1157	2.30
6	A₁	1064	1055	35.07
7	A₁	1020	1012	0.99
8	A₁	852	846	11.34
9	A₂	863	856	0.00
10	A₂	779	773	0.00
11	A₂	460	457	0.00
12	B₁	802	796	0.86
13	B₁	690	685	39.85
14	B₁	524	520	18.49
15	B₂	3164	3139	8.98
16	B₂	3127	3103	26.01
17	B₂	1322	1312	37.02
18	B₂	1267	1257	0.04
19	B₂	1043	1035	10.25
20	B₂	905	898	0.00
21	B₂	626	621	1.15

Atom	y (Å)	z (Å)
N1	0.000	1.265
C2	1.071	0.426
C3	-1.071	0.426
C4	0.687	-0.993
C5	-0.687	-0.993
H6	2.090	0.822
H7	-2.090	0.822
H8	1.365	-1.845
H9	-1.365	-1.845

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3607	1.3607	2.3604	2.3604	2.1365	2.1365	3.3962	3.3962
C2	1.3607		2.1426	1.4704	2.2598	1.0928	3.1860	2.2897	3.3308
C3	1.3607	2.1426		2.2598	1.4704	3.1860	1.0928	3.3308	2.2897
C4	2.3604	1.4704	2.2598		1.3744	2.2938	3.3176	1.0886	2.2222
C5	2.3604	2.2598	1.4704	1.3744		3.3176	2.2938	2.2222	1.0886
H6	2.1365	1.0928	3.1860	2.2938	3.3176		4.1800	2.7630	4.3645
H7	2.1365	3.1860	1.0928	3.3176	2.2938	4.1800		4.3645	2.7630
H8	3.3962	2.2897	3.3308	1.0886	2.2222	2.7630	4.3645		2.7308
H9	3.3962	3.3308	2.2897	2.2222	1.0886	4.3645	2.7630	2.7308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.917	N1	C2	H6	120.720
N1	C3	C5	112.917	N1	C3	H7	120.720
C2	N1	C3	103.878	C2	C4	C5	105.144
C2	C4	H8	126.320	C3	C5	C4	105.144
C3	C5	H9	126.320	C4	C2	H6	126.363
C4	C5	H9	128.536	C5	C3	H7	126.363
C5	C4	H8	128.536

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

using model chemistry: BLYP/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	-0.397
2	C	0.114
3	C	0.114
4	C	-0.072
5	C	-0.072
6	H	0.085
7	H	0.085
8	H	0.072
9	H	0.072

<r²>	83.027
(<r²>)^1/2	9.112

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

using model chemistry: BLYP/6-31G**

States and conformations

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