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	hartrees
Energy at 0K	-209.443419
Energy at 298.15K	-209.447900
HF Energy	-209.443419
Nuclear repulsion energy	149.642305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3300	3175	1.52
2	A₁	3269	3144	4.81
3	A₁	1565	1506	0.25
4	A₁	1412	1359	9.66
5	A₁	1199	1153	0.71
6	A₁	1094	1052	34.77
7	A₁	1061	1020	6.93
8	A₁	894	860	11.20
9	A₂	933	898	0.00
10	A₂	815	784	0.00
11	A₂	493	474	0.00
12	B₁	845	813	1.68
13	B₁	730	702	71.85
14	B₁	552	531	22.55
15	B₂	3277	3153	11.66
16	B₂	3262	3138	8.43
17	B₂	1369	1317	44.62
18	B₂	1314	1265	1.61
19	B₂	1043	1003	13.90
20	B₂	940	904	0.05
21	B₂	565	543	2.26

Atom	y (Å)	z (Å)
N1	0.000	1.256
C2	1.082	0.425
C3	-1.082	0.425
C4	0.684	-0.989
C5	-0.684	-0.989
H6	2.088	0.820
H7	-2.088	0.820
H8	1.354	-1.836
H9	-1.354	-1.836

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3644	1.3644	2.3473	2.3473	2.1334	2.1334	3.3757	3.3757
C2	1.3644		2.1638	1.4688	2.2626	1.0813	3.1948	2.2773	3.3236
C3	1.3644	2.1638		2.2626	1.4688	3.1948	1.0813	3.3236	2.2773
C4	2.3473	1.4688	2.2626		1.3688	2.2900	3.3108	1.0797	2.2075
C5	2.3473	2.2626	1.4688	1.3688		3.3108	2.2900	2.2075	1.0797
H6	2.1334	1.0813	3.1948	2.2900	3.3108		4.1768	2.7558	4.3481
H7	2.1334	3.1948	1.0813	3.3108	2.2900	4.1768		4.3481	2.7558
H8	3.3757	2.2773	3.3236	1.0797	2.2075	2.7558	4.3481		2.7083
H9	3.3757	3.3236	2.2773	2.2075	1.0797	4.3481	2.7558	2.7083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.836	N1	C2	H6	121.025
N1	C3	C5	111.836	N1	C3	H7	121.025
C2	N1	C3	104.925	C2	C4	C5	105.701
C2	C4	H8	125.964	C3	C5	C4	105.701
C3	C5	H9	125.964	C4	C2	H6	127.139
C4	C5	H9	128.335	C5	C3	H7	127.139
C5	C4	H8	128.335

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.385
2	C	0.026
3	C	0.026
4	C	-0.143
5	C	-0.143
6	H	0.160
7	H	0.160
8	H	0.149
9	H	0.149

<r²>	83.012
(<r²>)^1/2	9.111

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

using model chemistry: B3LYP/6-31G

States and conformations

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