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	hartrees
Energy at 0K	-208.257257
Energy at 298.15K	-208.261409
HF Energy	-208.257257
Nuclear repulsion energy	148.149506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3190	1.62
2	A₁	3166	3149	6.12
3	A₁	1484	1476	0.42
4	A₁	1314	1307	2.96
5	A₁	1153	1147	0.13
6	A₁	1039	1033	16.00
7	A₁	989	984	22.72
8	A₁	861	856	11.24
9	A₂	885	880	0.00
10	A₂	751	747	0.00
11	A₂	437	434	0.00
12	B₁	807	803	0.44
13	B₁	698	694	74.93
14	B₁	533	530	21.77
15	B₂	3185	3167	6.33
16	B₂	3160	3143	12.67
17	B₂	1311	1304	34.24
18	B₂	1264	1257	2.31
19	B₂	975	970	15.67
20	B₂	876	871	0.55
21	B₂	390	388	0.04

Atom	y (Å)	z (Å)
N1	0.000	1.277
C2	1.091	0.429
C3	-1.091	0.429
C4	0.688	-1.001
C5	-0.688	-1.001
H6	2.107	0.817
H7	-2.107	0.817
H8	1.360	-1.853
H9	-1.360	-1.853

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3811	1.3811	2.3798	2.3798	2.1564	2.1564	3.4128	3.4128
C2	1.3811		2.1814	1.4862	2.2831	1.0873	3.2208	2.2985	3.3494
C3	1.3811	2.1814		2.2831	1.4862	3.2208	1.0873	3.3494	2.2985
C4	2.3798	1.4862	2.2831		1.3769	2.3058	3.3344	1.0850	2.2189
C5	2.3798	2.2831	1.4862	1.3769		3.3344	2.3058	2.2189	1.0850
H6	2.1564	1.0873	3.2208	2.3058	3.3344		4.2135	2.7721	4.3760
H7	2.1564	3.2208	1.0873	3.3344	2.3058	4.2135		4.3760	2.7721
H8	3.4128	2.2985	3.3494	1.0850	2.2189	2.7721	4.3760		2.7209
H9	3.4128	3.3494	2.2985	2.2189	1.0850	4.3760	2.7721	2.7209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.141	N1	C2	H6	121.296
N1	C3	C5	112.141	N1	C3	H7	121.296
C2	N1	C3	104.315	C2	C4	C5	105.702
C2	C4	H8	126.029	C3	C5	C4	105.702
C3	C5	H9	126.029	C4	C2	H6	126.563
C4	C5	H9	128.269	C5	C3	H7	126.563
C5	C4	H8	128.269

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

using model chemistry: BLYP/3-21G

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	-0.453
2	C	0.057
3	C	0.057
4	C	-0.194
5	C	-0.194
6	H	0.194
7	H	0.194
8	H	0.170
9	H	0.170

<r²>	84.292
(<r²>)^1/2	9.181

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

using model chemistry: BLYP/3-21G

States and conformations

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