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	hartrees
Energy at 0K	-209.527758
Energy at 298.15K	-209.532247
HF Energy	-209.527758
Nuclear repulsion energy	150.565416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3139	4.45
2	A₁	3224	3093	5.36
3	A₁	1578	1514	0.88
4	A₁	1456	1397	23.14
5	A₁	1206	1157	3.08
6	A₁	1104	1060	36.00
7	A₁	1056	1013	0.24
8	A₁	868	833	11.63
9	A₂	897	861	0.00
10	A₂	816	782	0.00
11	A₂	485	465	0.00
12	B₁	825	792	1.24
13	B₁	715	686	53.59
14	B₁	537	515	21.28
15	B₂	3252	3120	12.33
16	B₂	3220	3090	26.69
17	B₂	1371	1316	44.83
18	B₂	1309	1256	0.01
19	B₂	1078	1034	8.56
20	B₂	943	905	0.05
21	B₂	672	645	4.24

Atom	y (Å)	z (Å)
N1	0.000	1.255
C2	1.063	0.423
C3	-1.063	0.423
C4	0.682	-0.987
C5	-0.682	-0.987
H6	2.074	0.819
H7	-2.074	0.819
H8	1.357	-1.833
H9	-1.357	-1.833

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3495	1.3495	2.3434	2.3434	2.1196	2.1196	3.3730	3.3730
C2	1.3495		2.1256	1.4606	2.2436	1.0858	3.1617	2.2753	3.3087
C3	1.3495	2.1256		2.2436	1.4606	3.1617	1.0858	3.3087	2.2753
C4	2.3434	1.4606	2.2436		1.3644	2.2796	3.2949	1.0824	2.2080
C5	2.3434	2.2436	1.4606	1.3644		3.2949	2.2796	2.2080	1.0824
H6	2.1196	1.0858	3.1617	2.2796	3.2949		4.1482	2.7465	4.3364
H7	2.1196	3.1617	1.0858	3.2949	2.2796	4.1482		4.3364	2.7465
H8	3.3730	2.2753	3.3087	1.0824	2.2080	2.7465	4.3364		2.7146
H9	3.3730	3.3087	2.2753	2.2080	1.0824	4.3364	2.7465	2.7146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.942	N1	C2	H6	120.613
N1	C3	C5	112.942	N1	C3	H7	120.613
C2	N1	C3	103.908	C2	C4	C5	105.104
C2	C4	H8	126.308	C3	C5	C4	105.104
C3	C5	H9	126.308	C4	C2	H6	126.445
C4	C5	H9	128.588	C5	C3	H7	126.445
C5	C4	H8	128.588

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

using model chemistry: TPSSh/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	-0.424
2	C	0.045
3	C	0.045
4	C	-0.182
5	C	-0.182
6	H	0.177
7	H	0.177
8	H	0.172
9	H	0.172

<r²>	81.957
(<r²>)^1/2	9.053

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

using model chemistry: TPSSh/6-31G*

States and conformations

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