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	hartrees
Energy at 0K	-209.440119
Energy at 298.15K	-209.444557
HF Energy	-209.440119
Nuclear repulsion energy	150.483743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3151	4.25
2	A₁	3142	3101	1.87
3	A₁	1515	1495	2.46
4	A₁	1390	1372	22.11
5	A₁	1188	1172	1.66
6	A₁	1064	1050	40.50
7	A₁	1027	1014	1.46
8	A₁	868	857	10.19
9	A₂	883	872	0.00
10	A₂	783	773	0.00
11	A₂	466	459	0.00
12	B₁	813	802	0.50
13	B₁	687	678	64.29
14	B₁	526	519	19.24
15	B₂	3172	3131	8.96
16	B₂	3138	3097	21.52
17	B₂	1326	1309	41.64
18	B₂	1264	1248	0.04
19	B₂	1059	1045	6.79
20	B₂	914	902	0.01
21	B₂	666	657	2.71

Atom	y (Å)	z (Å)
N1	0.000	1.249
C2	1.069	0.425
C3	-1.069	0.425
C4	0.683	-0.985
C5	-0.683	-0.985
H6	2.079	0.821
H7	-2.079	0.821
H8	1.354	-1.834
H9	-1.354	-1.834

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3496	1.3496	2.3363	2.3363	2.1230	2.1230	3.3675	3.3675
C2	1.3496		2.1371	1.4615	2.2485	1.0857	3.1728	2.2770	3.3121
C3	1.3496	2.1371		2.2485	1.4615	3.1728	1.0857	3.3121	2.2770
C4	2.3363	1.4615	2.2485		1.3662	2.2829	3.3005	1.0821	2.2067
C5	2.3363	2.2485	1.4615	1.3662		3.3005	2.2829	2.2067	1.0821
H6	2.1230	1.0857	3.1728	2.2829	3.3005		4.1587	2.7527	4.3401
H7	2.1230	3.1728	1.0857	3.3005	2.2829	4.1587		4.3401	2.7527
H8	3.3675	2.2770	3.3121	1.0821	2.2067	2.7527	4.3401		2.7073
H9	3.3675	3.3121	2.2770	2.2067	1.0821	4.3401	2.7527	2.7073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.633	N1	C2	H6	119.780
N1	C3	C5	113.633	N1	C3	H7	119.780
C2	N1	C3	103.016	C2	C4	C5	104.859
C2	C4	H8	127.742	C3	C5	C4	104.859
C3	C5	H9	127.742	C4	C2	H6	126.588
C4	C5	H9	127.399	C5	C3	H7	126.588
C5	C4	H8	127.399

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.856
2	C	0.110
3	C	0.110
4	C	0.053
5	C	0.053
6	H	0.134
7	H	0.134
8	H	0.131
9	H	0.131

<r²>	82.549
(<r²>)^1/2	9.086

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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