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	hartrees
Energy at 0K	-209.300062
Energy at 298.15K	-209.304639
HF Energy	-209.072407
Nuclear repulsion energy	150.905034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	3306	1.67
2	A₁	3259	3259	2.93
3	A₁	1588	1588	0.62
4	A₁	1469	1469	23.53
5	A₁	1220	1220	3.37
6	A₁	1112	1112	35.99
7	A₁	1069	1069	0.11
8	A₁	886	886	11.76
9	A₂	892	892	0.00
10	A₂	833	833	0.00
11	A₂	497	497	0.00
12	B₁	838	838	0.61
13	B₁	719	719	50.95
14	B₁	549	549	21.36
15	B₂	3286	3286	5.33
16	B₂	3255	3255	18.74
17	B₂	1393	1393	34.32
18	B₂	1321	1321	0.30
19	B₂	1093	1093	16.19
20	B₂	971	971	0.17
21	B₂	727	727	0.11

Atom	y (Å)	z (Å)
N1	0.000	1.250
C2	1.062	0.423
C3	-1.062	0.423
C4	0.682	-0.984
C5	-0.682	-0.984
H6	2.071	0.815
H7	-2.071	0.815
H8	1.354	-1.827
H9	-1.354	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3462	1.3462	2.3356	2.3356	2.1160	2.1160	3.3624	3.3624
C2	1.3462		2.1238	1.4569	2.2402	1.0823	3.1570	2.2692	3.3014
C3	1.3462	2.1238		2.2402	1.4569	3.1570	1.0823	3.3014	2.2692
C4	2.3356	1.4569	2.2402		1.3636	2.2722	3.2879	1.0787	2.2036
C5	2.3356	2.2402	1.4569	1.3636		3.2879	2.2722	2.2036	1.0787
H6	2.1160	1.0823	3.1570	2.2722	3.2879		4.1414	2.7378	4.3253
H7	2.1160	3.1570	1.0823	3.2879	2.2722	4.1414		4.3253	2.7378
H8	3.3624	2.2692	3.3014	1.0787	2.2036	2.7378	4.3253		2.7075
H9	3.3624	3.3014	2.2692	2.2036	1.0787	4.3253	2.7378	2.7075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.804	N1	C2	H6	120.843
N1	C3	C5	112.804	N1	C3	H7	120.843
C2	N1	C3	104.146	C2	C4	C5	105.123
C2	C4	H8	126.349	C3	C5	C4	105.123
C3	C5	H9	126.349	C4	C2	H6	126.353
C4	C5	H9	128.528	C5	C3	H7	126.353
C5	C4	H8	128.528

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C4H4N (pyrrolide radical)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

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