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	hartrees
Energy at 0K	-209.394166
Energy at 298.15K	-209.389267
HF Energy	-209.523726
Nuclear repulsion energy	150.954907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3145	2.41
2	A₁	3204	3092	2.24
3	A₁	1565	1510	0.56
4	A₁	1437	1387	22.67
5	A₁	1207	1164	1.99
6	A₁	1096	1058	36.66
7	A₁	1049	1012	0.82
8	A₁	880	849	13.20
9	A₂	903	871	0.00
10	A₂	829	800	0.00
11	A₂	495	477	0.00
12	B₁	841	811	1.06
13	B₁	723	697	44.27
14	B₁	546	527	18.20
15	B₂	3238	3125	5.76
16	B₂	3200	3088	20.78
17	B₂	1357	1309	44.92
18	B₂	1293	1248	0.04
19	B₂	1078	1040	6.91
20	B₂	937	904	0.01
21	B₂	663	640	4.10

Atom	y (Å)	z (Å)
N1	0.000	1.248
C2	1.062	0.424
C3	-1.062	0.424
C4	0.680	-0.984
C5	-0.680	-0.984
H6	2.073	0.817
H7	-2.073	0.817
H8	1.354	-1.828
H9	-1.354	-1.828

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3440	1.3440	2.3327	2.3327	2.1173	2.1173	3.3602	3.3602
C2	1.3440		2.1243	1.4588	2.2399	1.0846	3.1597	2.2707	3.3028
C3	1.3440	2.1243		2.2399	1.4588	3.1597	1.0846	3.3028	2.2707
C4	2.3327	1.4588	2.2399		1.3600	2.2768	3.2897	1.0800	2.2020
C5	2.3327	2.2399	1.4588	1.3600		3.2897	2.2768	2.2020	1.0800
H6	2.1173	1.0846	3.1597	2.2768	3.2897		4.1461	2.7409	4.3289
H7	2.1173	3.1597	1.0846	3.2897	2.2768	4.1461		4.3289	2.7409
H8	3.3602	2.2707	3.3028	1.0800	2.2020	2.7409	4.3289		2.7078
H9	3.3602	3.3028	2.2707	2.2020	1.0800	4.3289	2.7409	2.7078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	114.130	N1	C2	H6	119.524
N1	C3	C5	114.130	N1	C3	H7	119.524
C2	N1	C3	102.357	C2	C4	C5	104.691
C2	C4	H8	127.792	C3	C5	C4	104.691
C3	C5	H9	127.792	C4	C2	H6	126.346
C4	C5	H9	127.516	C5	C3	H7	126.346
C5	C4	H8	127.516

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

using model chemistry: G4

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	-0.230
2	C	0.001
3	C	0.001
4	C	-0.124
5	C	-0.124
6	H	0.123
7	H	0.123
8	H	0.114
9	H	0.114

<r²>	81.646
(<r²>)^1/2	9.036

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

using model chemistry: G4

States and conformations

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