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	hartrees
Energy at 0K	-209.078781
Energy at 298.15K	-209.083588
HF Energy	-208.267949
Nuclear repulsion energy	151.705568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3077	0.76
2	A₁	3253	3037	0.58
3	A₁	1611	1504	6.96
4	A₁	1492	1393	26.36
5	A₁	1256	1172	5.31
6	A₁	1118	1044	38.13
7	A₁	1072	1001	0.02
8	A₁	902	842	12.14
9	A₂	941	879	0.00
10	A₂	894	835	0.00
11	A₂	526	491	0.00
12	B₁	902	843	0.01
13	B₁	739	690	66.86
14	B₁	575	537	22.15
15	B₂	5048	4713	89390.71
16	B₂	3268	3051	74.95
17	B₂	3243	3028	163.63
18	B₂	1341	1252	101.37
19	B₂	1310	1223	61.66
20	B₂	1037	969	0.59
21	B₂	897	838	2.20

Atom	y (Å)	z (Å)
N1	0.000	1.239
C2	1.055	0.424
C3	-1.055	0.424
C4	0.680	-0.979
C5	-0.680	-0.979
H6	2.061	0.816
H7	-2.061	0.816
H8	1.352	-1.820
H9	-1.352	-1.820

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3332	1.3332	2.3201	2.3201	2.1036	2.1036	3.3442	3.3442
C2	1.3332		2.1103	1.4526	2.2315	1.0795	3.1405	2.2632	3.2908
C3	1.3332	2.1103		2.2315	1.4526	3.1405	1.0795	3.2908	2.2632
C4	2.3201	1.4526	2.2315		1.3598	2.2653	3.2766	1.0762	2.1990
C5	2.3201	2.2315	1.4526	1.3598		3.2766	2.2653	2.1990	1.0762
H6	2.1036	1.0795	3.1405	2.2653	3.2766		4.1215	2.7297	4.3125
H7	2.1036	3.1405	1.0795	3.2766	2.2653	4.1215		4.3125	2.7297
H8	3.3442	2.2632	3.2908	1.0762	2.1990	2.7297	4.3125		2.7044
H9	3.3442	3.2908	2.2632	2.1990	1.0762	4.3125	2.7297	2.7044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.711	N1	C2	H6	120.998
N1	C3	C5	112.711	N1	C3	H7	120.998
C2	N1	C3	104.636	C2	C4	C5	104.971
C2	C4	H8	126.370	C3	C5	C4	104.971
C3	C5	H9	126.370	C4	C2	H6	126.292
C4	C5	H9	128.659	C5	C3	H7	126.292
C5	C4	H8	128.659

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

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

using model chemistry: CCD/cc-pVTZ

States and conformations

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