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	hartrees
Energy at 0K	-209.136691
Energy at 298.15K	-209.141208
HF Energy	-208.986971
Nuclear repulsion energy	149.374920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3314	0.94
2	A₁	3287	3287	4.45
3	A₁	1560	1560	0.22
4	A₁	1415	1415	9.19
5	A₁	1202	1202	0.89
6	A₁	1098	1098	32.11
7	A₁	1066	1066	9.48
8	A₁	897	897	11.27
9	A₂	893	893	0.00
10	A₂	812	812	0.00
11	A₂	499	499	0.00
12	B₁	827	827	0.67
13	B₁	721	721	78.27
14	B₁	552	552	23.15
15	B₂	3292	3292	12.27
16	B₂	3278	3278	3.60
17	B₂	1385	1385	31.25
18	B₂	1322	1322	0.15
19	B₂	1028	1028	19.26
20	B₂	963	963	0.49
21	B₂	645	645	1.01

Atom	y (Å)	z (Å)
N1	0.000	1.259
C2	1.085	0.426
C3	-1.085	0.426
C4	0.687	-0.990
C5	-0.687	-0.990
H6	2.090	0.822
H7	-2.090	0.822
H8	1.355	-1.838
H9	-1.355	-1.838

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3676	1.3676	2.3513	2.3513	2.1353	2.1353	3.3801	3.3801
C2	1.3676		2.1693	1.4708	2.2676	1.0806	3.1993	2.2797	3.3282
C3	1.3676	2.1693		2.2676	1.4708	3.1993	1.0806	3.3282	2.2797
C4	2.3513	1.4708	2.2676		1.3731	2.2919	3.3155	1.0796	2.2108
C5	2.3513	2.2676	1.4708	1.3731		3.3155	2.2919	2.2108	1.0796
H6	2.1353	1.0806	3.1993	2.2919	3.3155		4.1801	2.7592	4.3524
H7	2.1353	3.1993	1.0806	3.3155	2.2919	4.1801		4.3524	2.7592
H8	3.3801	2.2797	3.3282	1.0796	2.2108	2.7592	4.3524		2.7105
H9	3.3801	3.3282	2.2797	2.2108	1.0796	4.3524	2.7592	2.7105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.819	N1	C2	H6	120.981
N1	C3	C5	111.819	N1	C3	H7	120.981
C2	N1	C3	104.954	C2	C4	C5	105.704
C2	C4	H8	126.026	C3	C5	C4	105.704
C3	C5	H9	126.026	C4	C2	H6	127.201
C4	C5	H9	128.270	C5	C3	H7	127.201
C5	C4	H8	128.270

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

using model chemistry: B2PLYP/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	-0.402
2	C	0.026
3	C	0.026
4	C	-0.162
5	C	-0.162
6	H	0.174
7	H	0.174
8	H	0.164
9	H	0.164

<r²>	83.421
(<r²>)^1/2	9.134

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

using model chemistry: B2PLYP/6-31G

States and conformations

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