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	hartrees
Energy at 0K	-208.893915
Energy at 298.15K	-208.898669
HF Energy	-208.214079
Nuclear repulsion energy	150.300798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3153	0.77
2	A₁	3251	3110	1.60
3	A₁	1648	1576	5.97
4	A₁	1502	1437	28.46
5	A₁	1253	1198	2.26
6	A₁	1120	1072	37.92
7	A₁	1059	1013	0.52
8	A₁	893	855	11.37
9	A₂	908	869	0.00
10	A₂	878	840	0.00
11	A₂	514	491	0.00
12	B₁	879	841	0.03
13	B₁	726	695	57.41
14	B₁	573	548	21.40
15	B₂	12136	11611	0.00
16	B₂	3269	3128	66.30
17	B₂	3243	3103	139.04
18	B₂	1317	1260	8.19
19	B₂	1295	1239	249.56
20	B₂	1028	984	42.54
21	B₂	876	838	98.76

Atom	y (Å)	z (Å)
N1	0.000	1.251
C2	1.061	0.428
C3	-1.061	0.428
C4	0.687	-0.989
C5	-0.687	-0.989
H6	2.081	0.826
H7	-2.081	0.826
H8	1.369	-1.841
H9	-1.369	-1.841

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3432	1.3432	2.3435	2.3435	2.1243	2.1243	3.3817	3.3817
C2	1.3432		2.1229	1.4663	2.2505	1.0948	3.1679	2.2899	3.3251
C3	1.3432	2.1229		2.2505	1.4663	3.1679	1.0948	3.3251	2.2899
C4	2.3435	1.4663	2.2505		1.3731	2.2895	3.3102	1.0913	2.2249
C5	2.3435	2.2505	1.4663	1.3731		3.3102	2.2895	2.2249	1.0913
H6	2.1243	1.0948	3.1679	2.2895	3.3102		4.1626	2.7607	4.3610
H7	2.1243	3.1679	1.0948	3.3102	2.2895	4.1626		4.3610	2.7607
H8	3.3817	2.2899	3.3251	1.0913	2.2249	2.7607	4.3610		2.7379
H9	3.3817	3.3251	2.2899	2.2249	1.0913	4.3610	2.7607	2.7379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.977	N1	C2	H6	120.888
N1	C3	C5	112.977	N1	C3	H7	120.888
C2	N1	C3	104.416	C2	C4	C5	104.815
C2	C4	H8	126.479	C3	C5	C4	104.815
C3	C5	H9	126.479	C4	C2	H6	126.135
C4	C5	H9	128.706	C5	C3	H7	126.135
C5	C4	H8	128.706

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

using model chemistry: CCD/cc-pVDZ

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-pVDZ

States and conformations

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