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	hartrees
Energy at 0K	-209.446169
Energy at 298.15K	-209.450711
HF Energy	-209.446169
Nuclear repulsion energy	150.664448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3154	1.30
2	A₁	3213	3100	1.85
3	A₁	1577	1522	0.61
4	A₁	1459	1408	25.66
5	A₁	1208	1166	1.74
6	A₁	1091	1053	38.08
7	A₁	1043	1006	1.31
8	A₁	873	843	11.99
9	A₂	913	881	0.00
10	A₂	825	797	0.00
11	A₂	490	473	0.00
12	B₁	840	810	0.74
13	B₁	712	688	52.56
14	B₁	540	521	20.08
15	B₂	3247	3133	4.59
16	B₂	3209	3097	17.91
17	B₂	1351	1303	50.75
18	B₂	1277	1232	0.00
19	B₂	1089	1051	5.22
20	B₂	937	904	0.08
21	B₂	684	660	4.75

Atom	y (Å)	z (Å)
N1	0.000	1.251
C2	1.061	0.425
C3	-1.061	0.425
C4	0.682	-0.985
C5	-0.682	-0.985
H6	2.079	0.821
H7	-2.079	0.821
H8	1.359	-1.837
H9	-1.359	-1.837

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3450	1.3450	2.3378	2.3378	2.1232	2.1232	3.3742	3.3742
C2	1.3450		2.1222	1.4597	2.2417	1.0928	3.1654	2.2812	3.3128
C3	1.3450	2.1222		2.2417	1.4597	3.1654	1.0928	3.3128	2.2812
C4	2.3378	1.4597	2.2417		1.3639	2.2839	3.2997	1.0886	2.2121
C5	2.3378	2.2417	1.4597	1.3639		3.2997	2.2839	2.2121	1.0886
H6	2.1232	1.0928	3.1654	2.2839	3.2997		4.1586	2.7543	4.3467
H7	2.1232	3.1654	1.0928	3.2997	2.2839	4.1586		4.3467	2.7543
H8	3.3742	2.2812	3.3128	1.0886	2.2121	2.7543	4.3467		2.7190
H9	3.3742	3.3128	2.2812	2.2121	1.0886	4.3467	2.7543	2.7190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.861	N1	C2	H6	120.786
N1	C3	C5	112.861	N1	C3	H7	120.786
C2	N1	C3	104.168	C2	C4	C5	105.055
C2	C4	H8	126.452	C3	C5	C4	105.055
C3	C5	H9	126.452	C4	C2	H6	126.353
C4	C5	H9	128.493	C5	C3	H7	126.353
C5	C4	H8	128.493

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

using model chemistry: B3PW91/cc-pVDZ

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	0.115
3	C	0.115
4	C	-0.040
5	C	-0.040
6	H	0.030
7	H	0.030
8	H	0.012
9	H	0.012

<r²>	82.009
(<r²>)^1/2	9.056

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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