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	hartrees
Energy at 0K	-209.332799
Energy at 298.15K	-209.337394
HF Energy	-209.081352
Nuclear repulsion energy	151.048056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3141	1.34
2	A₁	3239	3093	1.48
3	A₁	1567	1497	0.58
4	A₁	1447	1382	22.37
5	A₁	1215	1160	2.70
6	A₁	1103	1053	37.26
7	A₁	1062	1014	0.15
8	A₁	881	842	12.95
9	A₂	905	864	0.00
10	A₂	844	806	0.00
11	A₂	502	480	0.00
12	B₁	849	811	0.68
13	B₁	728	695	47.23
14	B₁	550	525	19.09
15	B₂	3269	3122	3.92
16	B₂	3235	3089	16.11
17	B₂	1374	1312	35.11
18	B₂	1302	1244	0.15
19	B₂	1087	1038	13.79
20	B₂	962	919	0.22
21	B₂	728	695	0.17

Atom	y (Å)	z (Å)
N1	0.000	1.248
C2	1.061	0.423
C3	-1.061	0.423
C4	0.681	-0.983
C5	-0.681	-0.983
H6	2.070	0.816
H7	-2.070	0.816
H8	1.354	-1.826
H9	-1.354	-1.826

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3440	1.3440	2.3326	2.3326	2.1144	2.1144	3.3587	3.3587
C2	1.3440		2.1217	1.4562	2.2384	1.0825	3.1550	2.2676	3.2995
C3	1.3440	2.1217		2.2384	1.4562	3.1550	1.0825	3.2995	2.2676
C4	2.3326	1.4562	2.2384		1.3621	2.2721	3.2864	1.0784	2.2025
C5	2.3326	2.2384	1.4562	1.3621		3.2864	2.2721	2.2025	1.0784
H6	2.1144	1.0825	3.1550	2.2721	3.2864		4.1393	2.7365	4.3239
H7	2.1144	3.1550	1.0825	3.2864	2.2721	4.1393		4.3239	2.7365
H8	3.3587	2.2676	3.2995	1.0784	2.2025	2.7365	4.3239		2.7076
H9	3.3587	3.2995	2.2676	2.2025	1.0784	4.3239	2.7365	2.7076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.756	N1	C2	H6	120.862
N1	C3	C5	112.756	N1	C3	H7	120.862
C2	N1	C3	104.250	C2	C4	C5	105.119
C2	C4	H8	126.283	C3	C5	C4	105.119
C3	C5	H9	126.283	C4	C2	H6	126.382
C4	C5	H9	128.598	C5	C3	H7	126.382
C5	C4	H8	128.598

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.232
2	C	-0.010
3	C	-0.010
4	C	-0.142
5	C	-0.142
6	H	0.138
7	H	0.138
8	H	0.131
9	H	0.131

<r²>	81.602
(<r²>)^1/2	9.033

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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