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	hartrees
Energy at 0K	-209.504096
Energy at 298.15K	-209.508488
HF Energy	-209.504096
Nuclear repulsion energy	150.069899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3160	3.90
2	A₁	3120	3110	2.55
3	A₁	1504	1500	1.29
4	A₁	1375	1371	19.04
5	A₁	1163	1160	2.11
6	A₁	1057	1054	39.04
7	A₁	1013	1010	2.71
8	A₁	856	854	11.89
9	A₂	876	873	0.00
10	A₂	782	780	0.00
11	A₂	461	460	0.00
12	B₁	811	808	0.39
13	B₁	685	683	57.09
14	B₁	523	522	19.72
15	B₂	3150	3141	8.24
16	B₂	3116	3106	21.29
17	B₂	1317	1313	39.46
18	B₂	1261	1257	0.11
19	B₂	1039	1036	8.26
20	B₂	900	897	0.05
21	B₂	619	617	1.45

Atom	y (Å)	z (Å)
N1	0.000	1.256
C2	1.070	0.426
C3	-1.070	0.426
C4	0.684	-0.989
C5	-0.684	-0.989
H6	2.084	0.820
H7	-2.084	0.820
H8	1.357	-1.838
H9	-1.357	-1.838

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3546	1.3546	2.3467	2.3467	2.1286	2.1286	3.3785	3.3785
C2	1.3546		2.1402	1.4660	2.2532	1.0876	3.1782	2.2815	3.3189
C3	1.3546	2.1402		2.2532	1.4660	3.1782	1.0876	3.3189	2.2815
C4	2.3467	1.4660	2.2532		1.3679	2.2872	3.3063	1.0837	2.2108
C5	2.3467	2.2532	1.4660	1.3679		3.3063	2.2872	2.2108	1.0837
H6	2.1286	1.0876	3.1782	2.2872	3.3063		4.1670	2.7555	4.3480
H7	2.1286	3.1782	1.0876	3.3063	2.2872	4.1670		4.3480	2.7555
H8	3.3785	2.2815	3.3189	1.0837	2.2108	2.7555	4.3480		2.7148
H9	3.3785	3.3189	2.2815	2.2108	1.0837	4.3480	2.7555	2.7148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.544	N1	C2	H6	120.902
N1	C3	C5	112.544	N1	C3	H7	120.902
C2	N1	C3	104.368	C2	C4	C5	105.272
C2	C4	H8	126.308	C3	C5	C4	105.272
C3	C5	H9	126.308	C4	C2	H6	126.553
C4	C5	H9	128.420	C5	C3	H7	126.553
C5	C4	H8	128.420

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

using model chemistry: BLYP/cc-pVTZ

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	-0.179
2	C	-0.001
3	C	-0.001
4	C	-0.120
5	C	-0.120
6	H	0.108
7	H	0.108
8	H	0.102
9	H	0.102

<r²>	82.933
(<r²>)^1/2	9.107

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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