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	hartrees
Energy at 0K	-206.743787
Energy at 298.15K	-206.748249
HF Energy	-206.743787
Nuclear repulsion energy	147.738277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3426	3170	1.57
2	A₁	3388	3135	30.72
3	A₁	1472	1362	1.73
4	A₁	1377	1274	0.23
5	A₁	1154	1068	1.02
6	A₁	1102	1019	0.20
7	A₁	998	923	11.34
8	A₁	855	791	3.50
9	A₂	950	879	0.00
10	A₂	782	724	0.00
11	A₂	606	561	0.00
12	B₁	1079	998	29.41
13	B₁	739	684	17.76
14	B₁	637	590	33.08
15	B₂	3418	3162	52.89
16	B₂	3369	3117	0.71
17	B₂	1506	1394	14.08
18	B₂	1350	1249	1.18
19	B₂	1244	1151	0.67
20	B₂	1080	999	8.61
21	B₂	822	761	7.06

Atom	y (Å)	z (Å)
N1	0.000	1.182
C2	1.184	0.405
C3	-1.184	0.405
C4	0.722	-0.934
C5	-0.722	-0.934
H6	2.189	0.855
H7	-2.189	0.855
H8	1.385	-1.815
H9	-1.385	-1.815

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.4168	1.4168	2.2365	2.2365	2.2135	2.2135	3.3023	3.3023
C2	1.4168		2.3688	1.4166	2.3300	1.1010	3.4035	2.2291	3.3960
C3	1.4168	2.3688		2.3300	1.4166	3.4035	1.1010	3.3960	2.2291
C4	2.2365	1.4166	2.3300		1.4447	2.3137	3.4174	1.1026	2.2845
C5	2.2365	2.3300	1.4166	1.4447		3.4174	2.3137	2.2845	1.1026
H6	2.2135	1.1010	3.4035	2.3137	3.4174		4.3783	2.7886	4.4618
H7	2.2135	3.4035	1.1010	3.4174	2.3137	4.3783		4.4618	2.7886
H8	3.3023	2.2291	3.3960	1.1026	2.2845	2.7886	4.4618		2.7709
H9	3.3023	3.3960	2.2291	2.2845	1.1026	4.4618	2.7886	2.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	104.245	N1	C2	H6	122.580
N1	C3	C5	104.245	N1	C3	H7	122.580
C2	N1	C3	113.433	C2	C4	C5	109.038
C2	C4	H8	123.991	C3	C5	C4	109.038
C3	C5	H9	123.991	C4	C2	H6	133.174
C4	C5	H9	126.971	C5	C3	H7	133.174
C5	C4	H8	126.971

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

using model chemistry: BLYP/STO-3G

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	-0.083
2	C	-0.035
3	C	-0.035
4	C	-0.103
5	C	-0.103
6	H	0.098
7	H	0.098
8	H	0.082
9	H	0.082

<r²>	82.988
(<r²>)^1/2	9.110

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

using model chemistry: BLYP/STO-3G

States and conformations

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