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	hartrees
Energy at 0K	-208.260687
Energy at 298.15K	-208.265115
HF Energy	-208.260687
Nuclear repulsion energy	149.581046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3176	0.19
2	A₁	3264	3137	3.63
3	A₁	1549	1489	0.96
4	A₁	1374	1320	3.95
5	A₁	1199	1152	0.00
6	A₁	1083	1041	25.70
7	A₁	1032	992	16.76
8	A₁	894	860	12.32
9	A₂	945	908	0.00
10	A₂	814	783	0.00
11	A₂	495	476	0.00
12	B₁	853	820	1.06
13	B₁	734	706	96.65
14	B₁	554	532	25.36
15	B₂	3280	3153	2.93
16	B₂	3257	3131	8.83
17	B₂	1352	1299	44.80
18	B₂	1297	1247	2.63
19	B₂	1017	977	15.87
20	B₂	915	880	0.31
21	B₂	493	474	0.85

Atom	y (Å)	z (Å)
N1	0.000	1.259
C2	1.081	0.428
C3	-1.081	0.428
C4	0.682	-0.991
C5	-0.682	-0.991
H6	2.090	0.814
H7	-2.090	0.814
H8	1.350	-1.838
H9	-1.350	-1.838

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3640	1.3640	2.3515	2.3515	2.1373	2.1373	3.3787	3.3787
C2	1.3640		2.1625	1.4738	2.2633	1.0805	3.1951	2.2815	3.3234
C3	1.3640	2.1625		2.2633	1.4738	3.1951	1.0805	3.3234	2.2815
C4	2.3515	1.4738	2.2633		1.3644	2.2893	3.3083	1.0786	2.2018
C5	2.3515	2.2633	1.4738	1.3644		3.3083	2.2893	2.2018	1.0786
H6	2.1373	1.0805	3.1951	2.2893	3.3083		4.1808	2.7531	4.3439
H7	2.1373	3.1951	1.0805	3.3083	2.2893	4.1808		4.3439	2.7531
H8	3.3787	2.2815	3.3234	1.0786	2.2018	2.7531	4.3439		2.7005
H9	3.3787	3.3234	2.2815	2.2018	1.0786	4.3439	2.7531	2.7005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.854	N1	C2	H6	121.496
N1	C3	C5	111.854	N1	C3	H7	121.496
C2	N1	C3	104.872	C2	C4	C5	105.710
C2	C4	H8	126.021	C3	C5	C4	105.710
C3	C5	H9	126.021	C4	C2	H6	126.650
C4	C5	H9	128.269	C5	C3	H7	126.650
C5	C4	H8	128.269

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

using model chemistry: B3PW91/3-21G

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	-0.504
2	C	0.041
3	C	0.041
4	C	-0.258
5	C	-0.258
6	H	0.244
7	H	0.244
8	H	0.225
9	H	0.225

<r²>	82.963
(<r²>)^1/2	9.108

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

using model chemistry: B3PW91/3-21G

States and conformations

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