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	hartrees
Energy at 0K	-209.311767
Energy at 298.15K	-209.316323
HF Energy	-209.081239
Nuclear repulsion energy	150.752942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3140	1.28
2	A₁	3263	3103	0.85
3	A₁	1574	1497	2.70
4	A₁	1459	1388	25.63
5	A₁	1214	1155	5.26
6	A₁	1105	1051	42.08
7	A₁	1065	1013	0.16
8	A₁	883	840	8.62
9	A₂	882	839	0.00
10	A₂	828	787	0.00
11	A₂	488	464	0.00
12	B₁	833	792	0.03
13	B₁	710	675	80.31
14	B₁	542	516	21.66
15	B₂	3283	3122	5.66
16	B₂	3259	3100	12.81
17	B₂	1385	1317	37.90
18	B₂	1316	1251	0.14
19	B₂	1095	1041	12.92
20	B₂	966	919	0.28
21	B₂	726	690	0.48

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.065	0.423
C3	-1.065	0.423
C4	0.683	-0.984
C5	-0.683	-0.984
H6	2.072	0.818
H7	-2.072	0.818
H8	1.355	-1.828
H9	-1.355	-1.828

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3476	1.3476	2.3348	2.3348	2.1167	2.1167	3.3624	3.3624
C2	1.3476		2.1302	1.4580	2.2442	1.0819	3.1623	2.2703	3.3056
C3	1.3476	2.1302		2.2442	1.4580	3.1623	1.0819	3.3056	2.2703
C4	2.3348	1.4580	2.2442		1.3663	2.2753	3.2925	1.0792	2.2062
C5	2.3348	2.2442	1.4580	1.3663		3.2925	2.2753	2.2062	1.0792
H6	2.1167	1.0819	3.1623	2.2753	3.2925		4.1448	2.7421	4.3303
H7	2.1167	3.1623	1.0819	3.2925	2.2753	4.1448		4.3303	2.7421
H8	3.3624	2.2703	3.3056	1.0792	2.2062	2.7421	4.3303		2.7100
H9	3.3624	3.3056	2.2703	2.2062	1.0792	4.3303	2.7421	2.7100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.592	N1	C2	H6	120.816
N1	C3	C5	112.592	N1	C3	H7	120.816
C2	N1	C3	104.442	C2	C4	C5	105.187
C2	C4	H8	126.313	C3	C5	C4	105.187
C3	C5	H9	126.313	C4	C2	H6	126.592
C4	C5	H9	128.501	C5	C3	H7	126.592
C5	C4	H8	128.501

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

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

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/6-31+G**

States and conformations

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