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	hartrees
Energy at 0K	-209.303711
Energy at 298.15K	-209.308294
HF Energy	-209.080781
Nuclear repulsion energy	150.351256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3148	1.35
2	A₁	3235	3100	1.85
3	A₁	1570	1505	0.83
4	A₁	1456	1396	24.12
5	A₁	1210	1160	2.27
6	A₁	1094	1049	37.07
7	A₁	1048	1005	0.89
8	A₁	878	841	11.89
9	A₂	905	867	0.00
10	A₂	838	803	0.00
11	A₂	498	478	0.00
12	B₁	844	809	0.41
13	B₁	716	686	51.64
14	B₁	547	525	19.55
15	B₂	3264	3128	4.43
16	B₂	3230	3096	15.99
17	B₂	1367	1310	35.76
18	B₂	1289	1236	0.27
19	B₂	1085	1040	13.78
20	B₂	953	914	0.67
21	B₂	724	694	0.13

Atom	y (Å)	z (Å)
N1	0.000	1.254
C2	1.064	0.425
C3	-1.064	0.425
C4	0.685	-0.987
C5	-0.685	-0.987
H6	2.081	0.822
H7	-2.081	0.822
H8	1.361	-1.839
H9	-1.361	-1.839

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3488	1.3488	2.3431	2.3431	2.1252	2.1252	3.3788	3.3788
C2	1.3488		2.1281	1.4622	2.2476	1.0915	3.1698	2.2831	3.3175
C3	1.3488	2.1281		2.2476	1.4622	3.1698	1.0915	3.3175	2.2831
C4	2.3431	1.4622	2.2476		1.3692	2.2850	3.3045	1.0876	2.2159
C5	2.3431	2.2476	1.4622	1.3692		3.3045	2.2850	2.2159	1.0876
H6	2.1252	1.0915	3.1698	2.2850	3.3045		4.1617	2.7560	4.3503
H7	2.1252	3.1698	1.0915	3.3045	2.2850	4.1617		4.3503	2.7560
H8	3.3788	2.2831	3.3175	1.0876	2.2159	2.7560	4.3503		2.7223
H9	3.3788	3.3175	2.2831	2.2159	1.0876	4.3503	2.7560	2.7223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.876	N1	C2	H6	120.768
N1	C3	C5	112.876	N1	C3	H7	120.768
C2	N1	C3	104.166	C2	C4	C5	105.041
C2	C4	H8	126.493	C3	C5	C4	105.041
C3	C5	H9	126.493	C4	C2	H6	126.356
C4	C5	H9	128.466	C5	C3	H7	126.356
C5	C4	H8	128.466

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

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