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	hartrees
Energy at 0K	-206.860383
Energy at 298.15K	-206.864430
HF Energy	-206.860383
Nuclear repulsion energy	148.124108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3565	3133	11.34
2	A₁	3501	3077	0.99
3	A₁	1710	1503	3.64
4	A₁	1519	1335	5.43
5	A₁	1229	1080	0.80
6	A₁	1132	995	10.80
7	A₁	1109	975	0.06
8	A₁	900	791	5.56
9	A₂	973	855	0.00
10	A₂	821	722	0.00
11	A₂	519	456	0.00
12	B₁	826	726	8.55
13	B₁	726	638	23.43
14	B₁	538	473	12.28
15	B₂	3533	3105	22.77
16	B₂	3495	3072	4.71
17	B₂	1422	1250	52.76
18	B₂	1331	1170	1.56
19	B₂	1020	897	21.83
20	B₂	968	851	0.02
21	B₂	420	369	0.19

Atom	y (Å)	z (Å)
N1	0.000	1.298
C2	1.082	0.422
C3	-1.082	0.422
C4	0.680	-1.003
C5	-0.680	-1.003
H6	2.114	0.800
H7	-2.114	0.800
H8	1.363	-1.855
H9	-1.363	-1.855

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3918	1.3918	2.3987	2.3987	2.1721	2.1721	3.4345	3.4345
C2	1.3918		2.1635	1.4804	2.2654	1.0998	3.2185	2.2940	3.3407
C3	1.3918	2.1635		2.2654	1.4804	3.2185	1.0998	3.3407	2.2940
C4	2.3987	1.4804	2.2654		1.3591	2.3044	3.3253	1.0922	2.2131
C5	2.3987	2.2654	1.4804	1.3591		3.3253	2.3044	2.2131	1.0922
H6	2.1721	1.0998	3.2185	2.3044	3.3253		4.2288	2.7594	4.3752
H7	2.1721	3.2185	1.0998	3.3253	2.3044	4.2288		4.3752	2.7594
H8	3.4345	2.2940	3.3407	1.0922	2.2131	2.7594	4.3752		2.7261
H9	3.4345	3.3407	2.2940	2.2131	1.0922	4.3752	2.7594	2.7261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	113.227	N1	C2	H6	120.879
N1	C3	C5	113.227	N1	C3	H7	120.879
C2	N1	C3	102.015	C2	C4	C5	105.765
C2	C4	H8	125.496	C3	C5	C4	105.765
C3	C5	H9	125.496	C4	C2	H6	125.894
C4	C5	H9	128.738	C5	C3	H7	125.894
C5	C4	H8	128.738

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

using model chemistry: mPW1PW91/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	-0.247
2	C	0.031
3	C	0.031
4	C	-0.101
5	C	-0.101
6	H	0.098
7	H	0.098
8	H	0.094
9	H	0.094

<r²>	83.055
(<r²>)^1/2	9.113

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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