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	hartrees
Energy at 0K	-209.523641
Energy at 298.15K	-209.528168
HF Energy	-209.523641
Nuclear repulsion energy	150.372598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3156	1.98
2	A₁	3200	3104	2.36
3	A₁	1566	1519	0.78
4	A₁	1443	1399	24.46
5	A₁	1201	1165	1.68
6	A₁	1085	1052	38.27
7	A₁	1036	1005	0.22
8	A₁	875	849	12.14
9	A₂	912	885	0.00
10	A₂	825	800	0.00
11	A₂	492	477	0.00
12	B₁	838	813	0.84
13	B₁	713	691	46.91
14	B₁	543	527	18.49
15	B₂	3233	3136	5.51
16	B₂	3196	3100	19.04
17	B₂	1347	1306	47.10
18	B₂	1278	1240	0.04
19	B₂	1076	1044	6.48
20	B₂	928	901	0.06
21	B₂	662	642	3.80

Atom	y (Å)	z (Å)
N1	0.000	1.253
C2	1.064	0.426
C3	-1.064	0.426
C4	0.683	-0.987
C5	-0.683	-0.987
H6	2.082	0.823
H7	-2.082	0.823
H8	1.361	-1.839
H9	-1.361	-1.839

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3481	1.3481	2.3418	2.3418	2.1264	2.1264	3.3780	3.3780
C2	1.3481		2.1290	1.4634	2.2471	1.0927	3.1719	2.2840	3.3180
C3	1.3481	2.1290		2.2471	1.4634	3.1719	1.0927	3.3180	2.2840
C4	2.3418	1.4634	2.2471		1.3659	2.2879	3.3051	1.0885	2.2139
C5	2.3418	2.2471	1.4634	1.3659		3.3051	2.2879	2.2139	1.0885
H6	2.1264	1.0927	3.1719	2.2879	3.3051		4.1650	2.7580	4.3520
H7	2.1264	3.1719	1.0927	3.3051	2.2879	4.1650		4.3520	2.7580
H8	3.3780	2.2840	3.3180	1.0885	2.2139	2.7580	4.3520		2.7210
H9	3.3780	3.3180	2.2840	2.2139	1.0885	4.3520	2.7580	2.7210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.738	N1	C2	H6	120.836
N1	C3	C5	112.738	N1	C3	H7	120.836
C2	N1	C3	104.298	C2	C4	C5	105.113
C2	C4	H8	126.390	C3	C5	C4	105.113
C3	C5	H9	126.390	C4	C2	H6	126.426
C4	C5	H9	128.497	C5	C3	H7	126.426
C5	C4	H8	128.497

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

using model chemistry: B3LYP/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	-0.200
2	C	0.120
3	C	0.120
4	C	-0.002
5	C	-0.002
6	H	0.001
7	H	0.001
8	H	-0.019
9	H	-0.019

<r²>	82.388
(<r²>)^1/2	9.077

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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