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	hartrees
Energy at 0K	-209.261011
Energy at 298.15K	-209.265401
HF Energy	-209.261011
Nuclear repulsion energy	149.649817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3172	2.18
2	A₁	3129	3111	2.40
3	A₁	1523	1514	0.47
4	A₁	1404	1396	23.51
5	A₁	1172	1165	1.28
6	A₁	1058	1052	35.23
7	A₁	1011	1006	2.30
8	A₁	843	838	11.42
9	A₂	872	867	0.00
10	A₂	779	775	0.00
11	A₂	453	450	0.00
12	B₁	808	803	0.56
13	B₁	685	681	45.43
14	B₁	517	514	18.54
15	B₂	3169	3151	5.12
16	B₂	3126	3108	19.62
17	B₂	1304	1296	44.06
18	B₂	1232	1225	0.07
19	B₂	1059	1053	6.76
20	B₂	904	899	0.30
21	B₂	657	654	1.57

Atom	y (Å)	z (Å)
N1	0.000	1.263
C2	1.067	0.425
C3	-1.067	0.425
C4	0.687	-0.991
C5	-0.687	-0.991
H6	2.092	0.825
H7	-2.092	0.825
H8	1.369	-1.850
H9	-1.369	-1.850

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3562	1.3562	2.3565	2.3565	2.1376	2.1376	3.4001	3.4001
C2	1.3562		2.1336	1.4668	2.2547	1.1008	3.1845	2.2950	3.3329
C3	1.3562	2.1336		2.2547	1.4668	3.1845	1.1008	3.3329	2.2950
C4	2.3565	1.4668	2.2547		1.3742	2.2968	3.3206	1.0960	2.2278
C5	2.3565	2.2547	1.4668	1.3742		3.3206	2.2968	2.2278	1.0960
H6	2.1376	1.1008	3.1845	2.2968	3.3206		4.1848	2.7712	4.3744
H7	2.1376	3.1845	1.1008	3.3206	2.2968	4.1848		4.3744	2.7712
H8	3.4001	2.2950	3.3329	1.0960	2.2278	2.7712	4.3744		2.7375
H9	3.4001	3.3329	2.2950	2.2278	1.0960	4.3744	2.7712	2.7375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.124	N1	C2	H6	120.570
N1	C3	C5	113.124	N1	C3	H7	120.570
C2	N1	C3	103.746	C2	C4	C5	105.003
C2	C4	H8	126.541	C3	C5	C4	105.003
C3	C5	H9	126.541	C4	C2	H6	126.306
C4	C5	H9	128.456	C5	C3	H7	126.306
C5	C4	H8	128.456

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.192
2	C	0.108
3	C	0.108
4	C	-0.011
5	C	-0.011
6	H	0.010
7	H	0.010
8	H	-0.011
9	H	-0.011

<r²>	82.985
(<r²>)^1/2	9.110

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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