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	hartrees
Energy at 0K	-209.322329
Energy at 298.15K	-209.326883
HF Energy	-209.322329
Nuclear repulsion energy	151.371823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3140	3.17
2	A₁	3227	3097	2.62
3	A₁	1588	1524	0.81
4	A₁	1468	1408	26.39
5	A₁	1221	1172	2.98
6	A₁	1104	1060	41.95
7	A₁	1058	1015	0.05
8	A₁	885	849	11.46
9	A₂	908	871	0.00
10	A₂	825	792	0.00
11	A₂	495	475	0.00
12	B₁	837	804	0.60
13	B₁	714	685	71.85
14	B₁	545	523	23.54
15	B₂	3251	3120	10.98
16	B₂	3222	3092	23.30
17	B₂	1371	1316	54.41
18	B₂	1300	1248	0.05
19	B₂	1099	1054	5.65
20	B₂	949	911	0.04
21	B₂	691	663	5.53

Atom	y (Å)	z (Å)
N1	0.000	1.244
C2	1.058	0.423
C3	-1.058	0.423
C4	0.678	-0.981
C5	-0.678	-0.981
H6	2.067	0.821
H7	-2.067	0.821
H8	1.351	-1.828
H9	-1.351	-1.828

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3385	1.3385	2.3260	2.3260	2.1100	2.1100	3.3556	3.3556
C2	1.3385		2.1153	1.4548	2.2330	1.0847	3.1499	2.2704	3.2968
C3	1.3385	2.1153		2.2330	1.4548	3.1499	1.0847	3.2968	2.2704
C4	2.3260	1.4548	2.2330		1.3568	2.2747	3.2838	1.0813	2.1987
C5	2.3260	2.2330	1.4548	1.3568		3.2838	2.2747	2.1987	1.0813
H6	2.1100	1.0847	3.1499	2.2747	3.2838		4.1342	2.7438	4.3238
H7	2.1100	3.1499	1.0847	3.2838	2.2747	4.1342		4.3238	2.7438
H8	3.3556	2.2704	3.2968	1.0813	2.1987	2.7438	4.3238		2.7012
H9	3.3556	3.2968	2.2704	2.1987	1.0813	4.3238	2.7438	2.7012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.687	N1	C2	H6	120.729
N1	C3	C5	112.687	N1	C3	H7	120.729
C2	N1	C3	104.405	C2	C4	C5	105.111
C2	C4	H8	126.451	C3	C5	C4	105.111
C3	C5	H9	126.451	C4	C2	H6	126.584
C4	C5	H9	128.438	C5	C3	H7	126.584
C5	C4	H8	128.438

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.304
2	C	-0.028
3	C	-0.028
4	C	-0.258
5	C	-0.258
6	H	0.221
7	H	0.221
8	H	0.216
9	H	0.216

<r²>	81.536
(<r²>)^1/2	9.030

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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