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	hartrees
Energy at 0K	-208.198342
Energy at 298.15K
HF Energy	-208.198342
Nuclear repulsion energy	151.878398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3446	3068	3.08
2	A₁	3412	3038	6.77
3	A₁	1723	1534	0.22
4	A₁	1588	1414	22.98
5	A₁	1275	1135	0.29
6	A₁	1187	1057	28.78
7	A₁	1096	976	1.40
8	A₁	944	841	13.15
9	A₂	1046	932	0.00
10	A₂	872	776	0.00
11	A₂	558	497	0.00
12	B₁	884	787	12.78
13	B₁	786	700	59.99
14	B₁	592	527	20.22
15	B₂	3423	3048	25.25
16	B₂	3406	3033	23.81
17	B₂	1465	1305	68.88
18	B₂	1405	1251	21.57
19	B₂	1117	995	0.68
20	B₂	968	862	0.72
21	B₂	977i	870i	802.90

Atom	y (Å)	z (Å)
N1	0.000	1.236
C2	1.060	0.427
C3	-1.060	0.427
C4	0.669	-0.981
C5	-0.669	-0.981
H6	2.060	0.816
H7	-2.060	0.816
H8	1.338	-1.819
H9	-1.338	-1.819

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3333	1.3333	2.3163	2.3163	2.1020	2.1020	3.3351	3.3351
C2	1.3333		2.1190	1.4611	2.2298	1.0730	3.1432	2.2629	3.2848
C3	1.3333	2.1190		2.2298	1.4611	3.1432	1.0730	3.2848	2.2629
C4	2.3163	1.4611	2.2298		1.3390	2.2719	3.2676	1.0715	2.1749
C5	2.3163	2.2298	1.4611	1.3390		3.2676	2.2719	2.1749	1.0715
H6	2.1020	1.0730	3.1432	2.2719	3.2676		4.1190	2.7318	4.2992
H7	2.1020	3.1432	1.0730	3.2676	2.2719	4.1190		4.2992	2.7318
H8	3.3351	2.2629	3.2848	1.0715	2.1749	2.7318	4.2992		2.6754
H9	3.3351	3.2848	2.2629	2.1749	1.0715	4.2992	2.7318	2.6754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.896	N1	C2	H6	121.364
N1	C3	C5	111.896	N1	C3	H7	121.364
C2	N1	C3	105.244	C2	C4	C5	105.482
C2	C4	H8	125.938	C3	C5	C4	105.482
C3	C5	H9	125.938	C4	C2	H6	126.740
C4	C5	H9	128.580	C5	C3	H7	126.740
C5	C4	H8	128.580

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

using model chemistry: ROHF/6-31G*

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	-0.481
2	C	0.053
3	C	0.053
4	C	-0.240
5	C	-0.240
6	H	0.212
7	H	0.212
8	H	0.216
9	H	0.216

<r²>	81.175
(<r²>)^1/2	9.010

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

using model chemistry: ROHF/6-31G*

States and conformations

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