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	hartrees
Energy at 0K	-208.237367
Energy at 298.15K
HF Energy	-208.237367
Nuclear repulsion energy	151.931855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3417	2923	4.80
2	A₁	3384	2895	6.42
3	A₁	1706	1460	0.01
4	A₁	1577	1349	23.40
5	A₁	1269	1086	0.47
6	A₁	1179	1008	32.21
7	A₁	1088	931	1.42
8	A₁	944	807	12.82
9	A₂	1036	886	0.00
10	A₂	867	742	0.00
11	A₂	556	475	0.00
12	B₁	878	751	11.30
13	B₁	779	667	74.19
14	B₁	591	506	19.82
15	B₂	3394	2904	33.52
16	B₂	3378	2890	23.07
17	B₂	1458	1248	72.32
18	B₂	1398	1196	20.69
19	B₂	1114	953	0.97
20	B₂	968	828	0.36
21	B₂	767i	656i	560.95

Atom	y (Å)	z (Å)
N1	0.000	1.235
C2	1.059	0.428
C3	-1.059	0.428
C4	0.669	-0.981
C5	-0.669	-0.981
H6	2.058	0.819
H7	-2.058	0.819
H8	1.336	-1.820
H9	-1.336	-1.820

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3318	1.3318	2.3148	2.3148	2.0998	2.0998	3.3342	3.3342
C2	1.3318		2.1182	1.4615	2.2297	1.0731	3.1419	2.2645	3.2844
C3	1.3318	2.1182		2.2297	1.4615	3.1419	1.0731	3.2844	2.2645
C4	2.3148	1.4615	2.2297		1.3386	2.2737	3.2681	1.0715	2.1736
C5	2.3148	2.2297	1.4615	1.3386		3.2681	2.2737	2.1736	1.0715
H6	2.0998	1.0731	3.1419	2.2737	3.2681		4.1165	2.7363	4.2994
H7	2.0998	3.1419	1.0731	3.2681	2.2737	4.1165		4.2994	2.7363
H8	3.3342	2.2645	3.2844	1.0715	2.1736	2.7363	4.2994		2.6717
H9	3.3342	3.2844	2.2645	2.1736	1.0715	4.2994	2.7363	2.6717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	111.849	N1	C2	H6	121.278
N1	C3	C5	111.849	N1	C3	H7	121.278
C2	N1	C3	105.364	C2	C4	C5	105.469
C2	C4	H8	126.064	C3	C5	C4	105.469
C3	C5	H9	126.064	C4	C2	H6	126.873
C4	C5	H9	128.467	C5	C3	H7	126.873
C5	C4	H8	128.467

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

using model chemistry: ROHF/6-311G*

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	-0.365
2	C	0.001
3	C	0.001
4	C	-0.279
5	C	-0.279
6	H	0.230
7	H	0.230
8	H	0.230
9	H	0.230

<r²>	81.300
(<r²>)^1/2	9.017

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

using model chemistry: ROHF/6-311G*

States and conformations

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