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	hartrees
Energy at 0K	-209.466749
Energy at 298.15K	-209.471313
HF Energy	-209.466749
Nuclear repulsion energy	151.215119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3139	1.35
2	A₁	3247	3089	2.76
3	A₁	1600	1523	0.35
4	A₁	1479	1408	25.21
5	A₁	1223	1164	2.69
6	A₁	1111	1058	37.71
7	A₁	1064	1013	0.03
8	A₁	884	841	11.56
9	A₂	919	874	0.00
10	A₂	833	792	0.00
11	A₂	497	473	0.00
12	B₁	844	803	1.15
13	B₁	722	687	55.35
14	B₁	546	519	22.28
15	B₂	3279	3120	4.89
16	B₂	3243	3085	20.39
17	B₂	1378	1311	51.51
18	B₂	1310	1246	0.00
19	B₂	1103	1049	6.09
20	B₂	955	908	0.03
21	B₂	691	657	6.34

Atom	y (Å)	z (Å)
N1	0.000	1.247
C2	1.058	0.423
C3	-1.058	0.423
C4	0.679	-0.982
C5	-0.679	-0.982
H6	2.069	0.816
H7	-2.069	0.816
H8	1.353	-1.827
H9	-1.353	-1.827

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3412	1.3412	2.3304	2.3304	2.1136	2.1136	3.3584	3.3584
C2	1.3412		2.1168	1.4556	2.2348	1.0843	3.1521	2.2693	3.2980
C3	1.3412	2.1168		2.2348	1.4556	3.1521	1.0843	3.2980	2.2693
C4	2.3304	1.4556	2.2348		1.3585	2.2725	3.2842	1.0804	2.2007
C5	2.3304	2.2348	1.4556	1.3585		3.2842	2.2725	2.2007	1.0804
H6	2.1136	1.0843	3.1521	2.2725	3.2842		4.1383	2.7380	4.3236
H7	2.1136	3.1521	1.0843	3.2842	2.2725	4.1383		4.3236	2.7380
H8	3.3584	2.2693	3.2980	1.0804	2.2007	2.7380	4.3236		2.7057
H9	3.3584	3.2980	2.2693	2.2007	1.0804	4.3236	2.7380	2.7057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.797	N1	C2	H6	120.882
N1	C3	C5	112.797	N1	C3	H7	120.882
C2	N1	C3	104.210	C2	C4	C5	105.098
C2	C4	H8	126.334	C3	C5	C4	105.098
C3	C5	H9	126.334	C4	C2	H6	126.321
C4	C5	H9	128.568	C5	C3	H7	126.321
C5	C4	H8	128.568

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

using model chemistry: mPW1PW91/6-31G**

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	-0.443
2	C	0.090
3	C	0.090
4	C	-0.154
5	C	-0.154
6	H	0.145
7	H	0.145
8	H	0.140
9	H	0.140

<r²>	81.378
(<r²>)^1/2	9.021

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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